N-{2-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 473426
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(nc(nc1CCN(S(=O)(=O)C)C)C1CC1)c1c2ncccc2ccc1
• Canonical SMILES: CN(S(=O)(=O)C)CCc1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C18H21N5O2S/c1-22(26(2,24)25)12-10-16-20-18(14-8-9-14)21-23(16)15-7-3-5-13-6-4-11-19-17(13)15/h3-7,11,14H,8-10,12H2,1-2H3
• InChIKey: DXMAQCYHSKWSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[5-cyclopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-[2-(3-cyclopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9348167
• LogD (pH = 7.4): 1.9370952
• Log P: 1.9371244
• 摩尔折射率: 99.98 cm^3
• 极化性: 40.527836 Å^3
• 极化表面积: 80.98 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: 1.47
• LOG S: -3.16
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5