4-{1-cyclohexyl-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 614058
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(C2(CC2)Cn2cncc2)nc(nn1C1CCCCC1)c1ccncc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1C1(CC1)Cn1cncc1)c1ccncc1
• InChI: InChI=1S/C20H24N6/c1-2-4-17(5-3-1)26-19(20(8-9-20)14-25-13-12-22-15-25)23-18(24-26)16-6-10-21-11-7-16/h6-7,10-13,15,17H,1-5,8-9,14H2
• InChIKey: MBGNJXVJDKJXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{1-cyclohexyl-5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1,2,4-triazol-3-yl}pyridine
• 别名: 4-{1-cyclohexyl-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-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): 2.629598
• LogD (pH = 7.4): 3.205193
• Log P: 3.2801762
• 摩尔折射率: 122.1677 cm^3
• 极化性: 38.75743 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: 2.52
• LOG S: -3.89
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5