4-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 468643
• 分子式: C16H19ClN6
• 平均质量: 330.81526
• 单一同位素质量: 330.13597232
• SMILES: n1n(c(nc1C(C)C)CCn1ncc(c1)Cl)c1cc(ncc1)C
• Canonical SMILES: Clc1cnn(c1)CCc1nc(nn1c1ccnc(c1)C)C(C)C
• InChI: InChI=1S/C16H19ClN6/c1-11(2)16-20-15(5-7-22-10-13(17)9-19-22)23(21-16)14-4-6-18-12(3)8-14/h4,6,8-11H,5,7H2,1-3H3
• InChIKey: DBXSOVBBGVZTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{5-[2-(4-chloropyrazol-1-yl)ethyl]-3-isopropyl-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-isopropyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4863952
• LogD (pH = 7.4): 2.2405329
• Log P: 2.9792464
• 摩尔折射率: 102.2014 cm^3
• 极化性: 34.662407 Å^3
• 极化表面积: 61.42 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: 2.88
• LOG S: -4.07
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5