3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 435268
• 分子式: C15H30N6O3S
• 平均质量: 374.5021
• 单一同位素质量: 374.21000985
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(S(=O)(=O)N(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H30N6O3S/c1-6-20-14(16-21(15(20)22)11-10-17(2)3)13-8-7-9-19(12-13)25(23,24)18(4)5/h13H,6-12H2,1-5H3
• InChIKey: UPAIMWLHTFLLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-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): -2.8893812
• LogD (pH = 7.4): -1.1210657
• Log P: -0.38128963
• 摩尔折射率: 97.7393 cm^3
• 极化性: 38.40288 Å^3
• 极化表面积: 79.77 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: -2.45
• LOG S: -1.15
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 5