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

• ChemBase编号: 363077
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)CC
• InChI: InChI=1S/C22H25N5O/c1-4-26(5-2)21(28)19-14-24-27(15(19)3)22-23-13-17-11-8-10-16-9-6-7-12-18(16)20(17)25-22/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3
• InChIKey: IWEVFHPLLPQKAG-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,N-diethyl-5-methyl-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,N-diethyl-5-methylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N,N-diethyl-5-methyl-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): 4.066262
• LogD (pH = 7.4): 4.066271
• Log P: 4.066271
• 摩尔折射率: 112.1941 cm^3
• 极化性: 42.517334 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2