N-cyclohexyl-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 691664
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCCCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O/c1-2-7-16-12-18(22-21-16)19(24)23(17-9-4-3-5-10-17)14-15-8-6-11-20-13-15/h6,8,11-13,17H,2-5,7,9-10,14H2,1H3,(H,21,22)
• InChIKey: RAAJRXWISSGNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-5-propyl-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-3-propyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.760017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0055735
• LogD (pH = 7.4): 3.0751133
• Log P: 3.0779693
• 摩尔折射率: 95.784 cm^3
• 极化性: 36.27356 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6