5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 756193
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C27H30N6O2/c34-23-10-4-14-32(23)15-5-13-28-26(35)22-17-30-33(25(22)19-11-12-19)27-29-16-20-8-3-7-18-6-1-2-9-21(18)24(20)31-27/h1-2,6,9,16-17,19H,3-5,7-8,10-15H2,(H,28,35)
• InChIKey: FULDXCSAXMIXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0852427
• LogD (pH = 7.4): 3.0852494
• Log P: 3.0852497
• 摩尔折射率: 135.0446 cm^3
• 极化性: 51.468266 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -6.34
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7