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

• ChemBase编号: 527811
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C16H29N5O2S/c1-24(22,23)18-10-15-9-16-12-20(7-2-8-21(16)19-15)11-13-3-5-14(17)6-4-13/h9,13-14,18H,2-8,10-12,17H2,1H3/t13-,14+
• InChIKey: DIAXCTOPSZHQEN-OKILXGFUSA-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]methanesulfonamide
• 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]methanesulfonamide
• 别名: N-({5-[(cis-4-aminocyclohexyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.009243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.3845925
• LogD (pH = 7.4): -4.2787614
• Log P: -1.3946552
• 摩尔折射率: 106.346 cm^3
• 极化性: 37.913517 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -0.66
• LOG S: -1.53
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4