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-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 565211
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: n1(c(c(cn1)C(=O)NCCCOc1cnccc1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCCCOc1cccnc1
• InChI: InChI=1S/C28H28N6O2/c35-27(30-14-5-15-36-22-9-4-13-29-17-22)24-18-32-34(26(24)20-11-12-20)28-31-16-21-8-3-7-19-6-1-2-10-23(19)25(21)33-28/h1-2,4,6,9-10,13,16-18,20H,3,5,7-8,11-12,14-15H2,(H,30,35)
• InChIKey: PJUBWJUWUBHNPH-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-(pyridin-3-yloxy)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-(pyridin-3-yloxy)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-(3-pyridinyloxy)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9692204
• LogD (pH = 7.4): 4.038112
• Log P: 4.039085
• 摩尔折射率: 138.2543 cm^3
• 极化性: 52.997055 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.26
• LOG S: -7.58
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8