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

• ChemBase编号: 659792
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C27H28N6O2/c1-3-32(17-19-11-13-28-14-12-19)26(34)23-16-30-33(24(23)18-35-2)27-29-15-21-9-6-8-20-7-4-5-10-22(20)25(21)31-27/h4-5,7,10-16H,3,6,8-9,17-18H2,1-2H3
• InChIKey: XUBWIRLEPOVPKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7028778
• LogD (pH = 7.4): 3.8108606
• Log P: 3.8124802
• 摩尔折射率: 136.1961 cm^3
• 极化性: 51.970318 Å^3
• 极化表面积: 86.03 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: 7
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.89
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5