N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 648042
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(NC(=O)c2nc([nH]c2)c2ccccc2)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1c[nH]c(n1)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-3-4-10-23-17(13(2)11-20-23)22-18(24)15-12-19-16(21-15)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,21)(H,22,24)
• InChIKey: AJIDKYDFOHWXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.575839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7100768
• LogD (pH = 7.4): 3.708952
• Log P: 3.7117527
• 摩尔折射率: 116.3474 cm^3
• 极化性: 35.886024 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.25
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6