4-{5-[(S)-methoxy(phenyl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 633729
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@H](c1nc(nn1c1ccncc1C)C(C)C)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-13(2)18-21-19(17(24-4)15-8-6-5-7-9-15)23(22-18)16-10-11-20-12-14(16)3/h5-13,17H,1-4H3/t17-/m0/s1
• InChIKey: PYNNGQLKAGTQCC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(S)-methoxy(phenyl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 4-{3-isopropyl-5-[(S)-methoxy(phenyl)methyl]-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-{3-isopropyl-5-[(S)-methoxy(phenyl)methyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.17799
• LogD (pH = 7.4): 3.7596447
• Log P: 4.1673894
• 摩尔折射率: 95.5559 cm^3
• 极化性: 36.800735 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.22
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5