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

• ChemBase编号: 325243
• 分子式: C15H28N6O2S
• 平均质量: 356.48682
• 单一同位素质量: 356.19944517
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN(C)C)C2CC2)CC1)N(C)C
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H28N6O2S/c1-18(2)11-14-16-17-15(21(14)13-5-6-13)12-7-9-20(10-8-12)24(22,23)19(3)4/h12-13H,5-11H2,1-4H3
• InChIKey: REGUEPKDDBVDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-{4-cyclopropyl-5-[(dimethylamino)methyl]-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): -2.1085432
• LogD (pH = 7.4): -1.1291559
• Log P: -1.0789506
• 摩尔折射率: 95.8139 cm^3
• 极化性: 37.06757 Å^3
• 极化表面积: 74.57 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: -1.56
• LOG S: -0.77
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4