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

• ChemBase编号: 546322
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)C(C)C
• InChI: InChI=1S/C24H29N5O2/c1-16(2)28(12-13-31-4)23(30)21-15-26-29(17(21)3)24-25-14-19-10-7-9-18-8-5-6-11-20(18)22(19)27-24/h5-6,8,11,14-16H,7,9-10,12-13H2,1-4H3
• InChIKey: NZKKFAQPDQJFKA-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-(2-methoxyethyl)-5-methyl-N-(propan-2-yl)-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-isopropyl-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-isopropyl-N-(2-methoxyethyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0790534
• LogD (pH = 7.4): 4.0790625
• Log P: 4.0790625
• 摩尔折射率: 122.9078 cm^3
• 极化性: 46.886627 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.95
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4