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

• ChemBase编号: 829699
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H21N5O/c1-3-4-15-11-17(22-21-15)18(24)20-12-14-5-7-16(8-6-14)23-10-9-19-13(23)2/h5-11H,3-4,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: QJQOLHRIKDLIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.05
• LOG S: -3.31
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.2065897
• LogD (pH = 7.4): 2.0229962
• Log P: 2.1589243
• 摩尔折射率: 104.4191 cm^3
• 极化性: 35.700443 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.794162
• 质子受体: 3
• 质子供体: 2