5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase编号: 627675
• 分子式: C10H12ClN5
• 平均质量: 237.68878
• 单一同位素质量: 237.07812309
• SMILES: n1c(n[nH]c1Cn1nc(c(c1)Cl)C)C1CC1
• Canonical SMILES: Clc1cn(nc1C)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H12ClN5/c1-6-8(11)4-16(15-6)5-9-12-10(14-13-9)7-2-3-7/h4,7H,2-3,5H2,1H3,(H,12,13,14)
• InChIKey: VASYMBQBUQVMMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.017146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8642212
• LogD (pH = 7.4): 1.8545651
• Log P: 1.8646361
• 摩尔折射率: 73.1824 cm^3
• 极化性: 22.866732 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.79
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3