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

• ChemBase编号: 433560
• 分子式: C16H19ClN6
• 平均质量: 330.81526
• 单一同位素质量: 330.13597232
• SMILES: n1(nc(c(c1C)CC)C)CCn1nnc(c1)c1cnc(cc1)Cl
• Canonical SMILES: CCc1c(C)nn(c1C)CCn1nnc(c1)c1ccc(nc1)Cl
• InChI: InChI=1S/C16H19ClN6/c1-4-14-11(2)20-23(12(14)3)8-7-22-10-15(19-21-22)13-5-6-16(17)18-9-13/h5-6,9-10H,4,7-8H2,1-3H3
• InChIKey: QRXXOGNBWSOLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-chloro-5-{1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-chloro-5-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1758406
• LogD (pH = 7.4): 3.178326
• Log P: 3.1783576
• 摩尔折射率: 114.1676 cm^3
• 极化性: 35.30294 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: 2.89
• LOG S: -4.08
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5