N-(2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 559675
• 分子式: C16H28N6O3S
• 平均质量: 384.49692
• 单一同位素质量: 384.19435979
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)CNS(=O)(=O)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)CNS(=O)(=O)C
• InChI: InChI=1S/C16H28N6O3S/c1-20-14(12-21-7-3-4-8-21)18-19-16(20)13-6-5-9-22(11-13)15(23)10-17-26(2,24)25/h13,17H,3-12H2,1-2H3
• InChIKey: ZEYSWKBWYGZJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.970785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.608583
• LogD (pH = 7.4): -2.2319145
• Log P: -2.0793912
• 摩尔折射率: 100.2251 cm^3
• 极化性: 38.642258 Å^3
• 极化表面积: 100.43 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: 1
• Log P: -0.65
• LOG S: -2.76
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5