2-{3-cyclopropyl-5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 515296
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c2cc(c3c(nn(c3C)C)C)nn2C)n(nc(n1)C1CC1)c1ncccc1
• Canonical SMILES: Cc1nn(c(c1c1nn(c(c1)c1nc(nn1c1ccccn1)C1CC1)C)C)C
• InChI: InChI=1S/C20H22N8/c1-12-18(13(2)26(3)23-12)15-11-16(27(4)24-15)20-22-19(14-8-9-14)25-28(20)17-7-5-6-10-21-17/h5-7,10-11,14H,8-9H2,1-4H3
• InChIKey: DJBQRIVPKYKAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazol-3-yl]-1,2,4-triazol-1-yl}pyridine
• 别名: 5-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9572036
• LogD (pH = 7.4): 2.958268
• Log P: 2.9582815
• 摩尔折射率: 141.0653 cm^3
• 极化性: 41.566055 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 4