N-[2-(4-chlorobenzenesulfonamido)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 410414
• 分子式: C16H17ClN6O3S
• 平均质量: 408.86258
• 单一同位素质量: 408.07713711
• SMILES: n12c(nnc1C(=O)NCCNS(=O)(=O)c1ccc(cc1)Cl)nc(cc2C)C
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C16H17ClN6O3S/c1-10-9-11(2)23-14(21-22-16(23)20-10)15(24)18-7-8-19-27(25,26)13-5-3-12(17)4-6-13/h3-6,9,19H,7-8H2,1-2H3,(H,18,24)
• InChIKey: XSNFXAQQNXTKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorobenzenesulfonamido)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorobenzenesulfonamido)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6281395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1349209
• LogD (pH = 7.4): -0.13715959
• Log P: -0.13489163
• 摩尔折射率: 104.1477 cm^3
• 极化性: 38.492546 Å^3
• 极化表面积: 118.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.18
• 极化表面积: 118.35 Å^2
• 可自由旋转的化学键: 5