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

• ChemBase编号: 456375
• 分子式: C15H20ClN5
• 平均质量: 305.8058
• 单一同位素质量: 305.14072335
• SMILES: c1(c2c(c(n[nH]2)C)Cl)nc(nn1C1CCCCC1)C1CC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)c1nc(nn1C1CCCCC1)C1CC1
• InChI: InChI=1S/C15H20ClN5/c1-9-12(16)13(19-18-9)15-17-14(10-7-8-10)20-21(15)11-5-3-2-4-6-11/h10-11H,2-8H2,1H3,(H,18,19)
• InChIKey: PALULAJFZJRLEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.665937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5958064
• LogD (pH = 7.4): 3.5956514
• Log P: 3.595881
• 摩尔折射率: 105.2361 cm^3
• 极化性: 31.977648 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: 2.75
• LOG S: -3.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3