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

• ChemBase编号: 375352
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)CC
• InChI: InChI=1S/C24H27N5O/c1-3-28(4-2)23(30)20-15-26-29(22(20)17-12-13-17)24-25-14-18-10-7-9-16-8-5-6-11-19(16)21(18)27-24/h5-6,8,11,14-15,17H,3-4,7,9-10,12-13H2,1-2H3
• InChIKey: ROOFBRUUTONBLK-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,N-diethyl-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,N-diethylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N,N-diethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.490033
• LogD (pH = 7.4): 4.4900403
• Log P: 4.4900403
• 摩尔折射率: 119.3875 cm^3
• 极化性: 45.471153 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -6.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3