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

• ChemBase编号: 611076
• 分子式: C16H19ClN6
• 平均质量: 330.81526
• 单一同位素质量: 330.13597232
• SMILES: n1(nc(nc1CCn1ncc(c1)Cl)C(C)C)c1ncccc1C
• Canonical SMILES: Clc1cnn(c1)CCc1nc(nn1c1ncccc1C)C(C)C
• InChI: InChI=1S/C16H19ClN6/c1-11(2)15-20-14(6-8-22-10-13(17)9-19-22)23(21-15)16-12(3)5-4-7-18-16/h4-5,7,9-11H,6,8H2,1-3H3
• InChIKey: OQCQCLRMKQGBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 2-{5-[2-(4-chloropyrazol-1-yl)ethyl]-3-isopropyl-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 2-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-isopropyl-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): 3.9044716
• LogD (pH = 7.4): 3.9046977
• Log P: 3.9047005
• 摩尔折射率: 102.9646 cm^3
• 极化性: 34.011 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