N,N-dimethyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-sulfonamide

• ChemBase编号: 318239
• 分子式: C15H28N6O2S
• 平均质量: 356.48682
• 单一同位素质量: 356.19944517
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN2CCCC2)C)CCC1)N(C)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)N(C)C)CN1CCCC1
• InChI: InChI=1S/C15H28N6O2S/c1-18(2)24(22,23)21-10-6-7-13(11-21)15-17-16-14(19(15)3)12-20-8-4-5-9-20/h13H,4-12H2,1-3H3
• InChIKey: WQTOUSDACQRARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.51198
• LogD (pH = 7.4): -1.1343125
• Log P: -0.9828102
• 摩尔折射率: 95.9897 cm^3
• 极化性: 37.06791 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.79
• LOG S: -1.43
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3