4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 618363
• 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)Cn2nccc2)CC)CC1)N(C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)N(C)C)Cn1cccn1
• InChI: InChI=1S/C15H25N7O2S/c1-4-22-14(12-20-9-5-8-16-20)17-18-15(22)13-6-10-21(11-7-13)25(23,24)19(2)3/h5,8-9,13H,4,6-7,10-12H2,1-3H3
• InChIKey: JTTTXULSAGECHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.97705346
• LogD (pH = 7.4): -0.97677433
• Log P: -0.97677076
• 摩尔折射率: 108.3246 cm^3
• 极化性: 37.099384 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: -0.9
• LOG S: -2.42
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4