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

• ChemBase编号: 397424
• 分子式: C15H25N7O2S
• 平均质量: 367.4697
• 单一同位素质量: 367.17904408
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)Cn2cncc2)C)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C15H25N7O2S/c1-4-19(2)25(23,24)22-8-5-13(6-9-22)15-18-17-14(20(15)3)11-21-10-7-16-12-21/h7,10,12-13H,4-6,8-9,11H2,1-3H3
• InChIKey: SEETUHUMRZJDRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8249048
• LogD (pH = 7.4): -1.3601344
• Log P: -1.2994248
• 摩尔折射率: 97.2727 cm^3
• 极化性: 37.105595 Å^3
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.1
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4