N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 779912
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(nn(c1)C)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: Cn1nc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-15-19(14-24(2)22-15)20(27)21-12-16-11-18-13-25(9-6-10-26(18)23-16)17-7-4-3-5-8-17/h11,14,17H,3-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: CVPGSPOKKDWMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-dimethylpyrazole-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.30588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1972753
• LogD (pH = 7.4): 0.5761037
• Log P: 1.3897007
• 摩尔折射率: 128.8526 cm^3
• 极化性: 40.14723 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4