N-[(5-{[(1s,4s)-4-aminocyclohexyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 533437
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H33N5O/c21-17-7-5-15(6-8-17)13-24-9-2-10-25-19(14-24)11-18(23-25)12-22-20(26)16-3-1-4-16/h11,15-17H,1-10,12-14,21H2,(H,22,26)/t15-,17+
• InChIKey: FFGPSNQEUOIWAH-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(1s,4s)-4-aminocyclohexyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(5-{[(1s,4s)-4-aminocyclohexyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• 别名: N-({5-[(cis-4-aminocyclohexyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.220743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.656697
• LogD (pH = 7.4): -2.597532
• Log P: 1.0220733
• 摩尔折射率: 114.7452 cm^3
• 极化性: 40.43095 Å^3
• 极化表面积: 76.18 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: 2
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5