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

• ChemBase编号: 648630
• 分子式: C16H30N6O2S
• 平均质量: 370.5134
• 单一同位素质量: 370.21509523
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN2CCCC2)CC)CC1)N(C)C
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H30N6O2S/c1-4-22-15(13-20-9-5-6-10-20)17-18-16(22)14-7-11-21(12-8-14)25(23,24)19(2)3/h14H,4-13H2,1-3H3
• InChIKey: PKQVAFACUBKPFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3308277
• LogD (pH = 7.4): -0.93956584
• Log P: -0.7819097
• 摩尔折射率: 100.8923 cm^3
• 极化性: 38.901855 Å^3
• 极化表面积: 74.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.94
• 极化表面积: 74.57 Å^2