N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 631198
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1[nH]cc(n1)C)CC
• InChI: InChI=1S/C14H21N5O/c1-4-6-10-7-12(19-18-10)14(20)17-11(5-2)13-15-8-9(3)16-13/h7-8,11H,4-6H2,1-3H3,(H,15,16)(H,17,20)(H,18,19)
• InChIKey: RQXYTIRPLVGRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.78737
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.86967057
• LogD (pH = 7.4): 1.4319233
• Log P: 1.4500483
• 摩尔折射率: 77.9212 cm^3
• 极化性: 29.133255 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 0.84
• LOG S: -1.93
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6