N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-cyclopropyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 620431
• 分子式: C15H17ClN4O3S
• 平均质量: 368.83848
• 单一同位素质量: 368.0709891
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)c1cc(n[nH]1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H17ClN4O3S/c16-11-3-5-12(6-4-11)24(22,23)18-8-7-17-15(21)14-9-13(19-20-14)10-1-2-10/h3-6,9-10,18H,1-2,7-8H2,(H,17,21)(H,19,20)
• InChIKey: VDCYKBVYLPIUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorobenzenesulfonamido)ethyl]-5-cyclopropyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-3-cyclopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.368787
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4182386
• LogD (pH = 7.4): 1.414075
• Log P: 1.4183861
• 摩尔折射率: 91.5371 cm^3
• 极化性: 35.239822 Å^3
• 极化表面积: 103.95 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: 4
• 质子供体: 3
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6