3-cyclohexyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 772465
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(C(=O)NC(c2ncnn2C)CC(C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C18H28N6O/c1-12(2)9-15(17-19-11-21-24(17)3)22-18(25)14-10-20-23-16(14)13-7-5-4-6-8-13/h10-13,15H,4-9H2,1-3H3,(H,20,23)(H,22,25)
• InChIKey: FJHKCUJVHNNWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.278558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9583137
• LogD (pH = 7.4): 2.9579015
• Log P: 2.958473
• 摩尔折射率: 109.6988 cm^3
• 极化性: 36.72044 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.25
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6