N-[(3S,4R)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 639511
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C17H28N4O3S/c1-11(2)13-9-21(10-14(13)19-25(4,23)24)17(22)16-12-7-5-6-8-15(12)20(3)18-16/h11,13-14,19H,5-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: XTUKJLHOWVFFSM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9773035
• LogD (pH = 7.4): 0.976926
• Log P: 0.9773113
• 摩尔折射率: 108.1021 cm^3
• 极化性: 37.60147 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.34
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3