N-[(3S,4R)-4-(propan-2-yl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 782225
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[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)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C17H23N5O3S/c1-12(2)15-8-21(9-16(15)20-26(3,24)25)17(23)13-4-6-14(7-5-13)22-10-18-19-11-22/h4-7,10-12,15-16,20H,8-9H2,1-3H3/t15-,16+/m0/s1
• InChIKey: MRSJAJIDDVMPIZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.250175
• LogD (pH = 7.4): -0.25042063
• Log P: -0.25003412
• 摩尔折射率: 110.2216 cm^3
• 极化性: 38.719036 Å^3
• 极化表面积: 97.19 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: 1
• Log P: -0.15
• LOG S: -3.13
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4