(S)-(2-chlorophenyl)[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methanamine

• ChemBase编号: 721350
• 分子式: C19H16ClN5
• 平均质量: 349.81684
• 单一同位素质量: 349.10942322
• SMILES: c1(n(nc(n1)C)c1c2ncccc2ccc1)[C@H](c1c(Cl)cccc1)N
• Canonical SMILES: Cc1nc(n(n1)c1cccc2c1nccc2)[C@H](c1ccccc1Cl)N
• InChI: InChI=1S/C19H16ClN5/c1-12-23-19(17(21)14-8-2-3-9-15(14)20)25(24-12)16-10-4-6-13-7-5-11-22-18(13)16/h2-11,17H,21H2,1H3/t17-/m0/s1
• InChIKey: VJCPQSPHIUNPSV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (S)-(2-chlorophenyl)[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methanamine
• IUPAC传统名: (S)-(2-chlorophenyl)[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]methanamine
• 别名: (S)-1-(2-chlorophenyl)-1-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9976728
• LogD (pH = 7.4): 3.5168998
• Log P: 3.7541988
• 摩尔折射率: 99.1026 cm^3
• 极化性: 39.751465 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.74
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3