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

• ChemBase编号: 720629
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-3-26-16(2)20(14-23-26)21(28)22-13-17-12-19-15-25(10-7-11-27(19)24-17)18-8-5-4-6-9-18/h12,14,18H,3-11,13,15H2,1-2H3,(H,22,28)
• InChIKey: UKMDJFHZCSBEFG-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-ethyl-5-methyl-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-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.571502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77217484
• LogD (pH = 7.4): 1.0011042
• Log P: 1.8146998
• 摩尔折射率: 134.1594 cm^3
• 极化性: 41.98761 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.95
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5