4-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1-cyclohexyl-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 544800
• 分子式: C17H19ClN6
• 平均质量: 342.82596
• 单一同位素质量: 342.13597232
• SMILES: c1(c2c(cn(n2)C)Cl)nc(nn1C1CCCCC1)c1ccncc1
• Canonical SMILES: Cn1cc(c(n1)c1nc(nn1C1CCCCC1)c1ccncc1)Cl
• InChI: InChI=1S/C17H19ClN6/c1-23-11-14(18)15(21-23)17-20-16(12-7-9-19-10-8-12)22-24(17)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3
• InChIKey: DKPKYUPSWUGAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1-cyclohexyl-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(4-chloro-1-methylpyrazol-3-yl)-1-cyclohexyl-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1-cyclohexyl-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8355162
• LogD (pH = 7.4): 3.8365872
• Log P: 3.836601
• 摩尔折射率: 136.8417 cm^3
• 极化性: 36.63745 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 3.09
• LOG S: -4.34
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3