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

• ChemBase编号: 539634
• 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)NCc1n(ccn1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1nccn1CCC
• InChI: InChI=1S/C14H21N5O/c1-3-5-11-9-12(18-17-11)14(20)16-10-13-15-6-8-19(13)7-4-2/h6,8-9H,3-5,7,10H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: VHMPWGQUTNXFNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.790858
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79395247
• LogD (pH = 7.4): 1.3118818
• Log P: 1.330398
• 摩尔折射率: 78.4811 cm^3
• 极化性: 29.128496 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.9
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7