4-[3-cyclopropyl-5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 731324
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)c1n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)c1nc(nn1c1ccncc1C)C1CC1)C
• InChI: InChI=1S/C18H22N6/c1-4-5-14-10-16(23(3)21-14)18-20-17(13-6-7-13)22-24(18)15-8-9-19-11-12(15)2/h8-11,13H,4-7H2,1-3H3
• InChIKey: ZFDMVORNLOVUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 4-[3-cyclopropyl-5-(2-methyl-5-propylpyrazol-3-yl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 4-[3-cyclopropyl-5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-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): 2.368488
• LogD (pH = 7.4): 2.9539917
• Log P: 3.357603
• 摩尔折射率: 116.2036 cm^3
• 极化性: 36.390892 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: 3.44
• LOG S: -4.49
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5