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

• ChemBase编号: 581004
• 分子式: C13H22N8O2S
• 平均质量: 354.43118
• 单一同位素质量: 354.15864298
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)Cn2ncnc2)C)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1)C
• InChI: InChI=1S/C13H22N8O2S/c1-18(2)24(22,23)21-6-4-11(5-7-21)13-17-16-12(19(13)3)8-20-10-14-9-15-20/h9-11H,4-8H2,1-3H3
• InChIKey: JMAPLYFLYSRUJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0204735
• LogD (pH = 7.4): -2.0201032
• Log P: -2.0200984
• 摩尔折射率: 102.7501 cm^3
• 极化性: 34.434135 Å^3
• 极化表面积: 102.04 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: 6
• 质子供体: 0
• Log P: -2.46
• LOG S: -0.99
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 3