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

• ChemBase编号: 495909
• 分子式: C25H23N5O2
• 平均质量: 425.48242
• 单一同位素质量: 425.185175
• SMILES: n1(c(c(cn1)C(=O)NCc1occc1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCc1ccco1
• InChI: InChI=1S/C25H23N5O2/c31-24(26-14-19-8-4-12-32-19)21-15-28-30(23(21)17-10-11-17)25-27-13-18-7-3-6-16-5-1-2-9-20(16)22(18)29-25/h1-2,4-5,8-9,12-13,15,17H,3,6-7,10-11,14H2,(H,26,31)
• InChIKey: MAVAVOFPNZQOMF-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2-furylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.256079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.337461
• LogD (pH = 7.4): 4.337467
• Log P: 4.337468
• 摩尔折射率: 121.9971 cm^3
• 极化性: 46.39385 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -7.01
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5