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

• ChemBase编号: 629040
• 分子式: C16H27N7O2S
• 平均质量: 381.49628
• 单一同位素质量: 381.19469414
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)Cn2cncc2)C)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CC
• InChI: InChI=1S/C16H27N7O2S/c1-4-22(5-2)26(24,25)23-9-6-7-14(11-23)16-19-18-15(20(16)3)12-21-10-8-17-13-21/h8,10,13-14H,4-7,9,11-12H2,1-3H3
• InChIKey: IJCOBJURVLLTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-diethyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-sulfonamide
• 别名: N,N-diethyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -1.3121811
• LogD (pH = 7.4): -0.8474188
• Log P: -0.78670937
• 摩尔折射率: 101.8673 cm^3
• 极化性: 38.936718 Å^3
• 极化表面积: 89.15 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: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.69
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 5