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

• ChemBase编号: 850115
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C18H31N5O2/c1-25-13-18(24)20-10-16-9-17-12-22(7-2-8-23(17)21-16)11-14-3-5-15(19)6-4-14/h9,14-15H,2-8,10-13,19H2,1H3,(H,20,24)/t14-,15+
• InChIKey: CSKIWDVKZNGLEE-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.055182
• LogD (pH = 7.4): -3.9959767
• Log P: -0.3764131
• 摩尔折射率: 109.1984 cm^3
• 极化性: 38.176308 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6