4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 350393
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(n(nc(n1)CC1CC1)c1ccc(S(=O)(=O)N)cc1)Cc1cnccc1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)n1nc(nc1Cc1cccnc1)CC1CC1
• InChI: InChI=1S/C18H19N5O2S/c19-26(24,25)16-7-5-15(6-8-16)23-18(11-14-2-1-9-20-12-14)21-17(22-23)10-13-3-4-13/h1-2,5-9,12-13H,3-4,10-11H2,(H2,19,24,25)
• InChIKey: MXSODNMZTHGWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
• 别名: 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.685203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0355859
• LogD (pH = 7.4): 2.1914437
• Log P: 2.1941693
• 摩尔折射率: 99.3561 cm^3
• 极化性: 38.816914 Å^3
• 极化表面积: 103.76 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: 1
• Log P: 1.12
• LOG S: -1.55
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 6