4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 588395
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-24-9-8-21-18(24)15-26-10-12-27(13-11-26)20(28)23-19-17(14-22-25(19)2)16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)
• InChIKey: JNVFDQXQTBDQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-methyl-4-phenylpyrazol-3-yl)-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.074522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.630805
• LogD (pH = 7.4): 1.2178421
• Log P: 1.2391044
• 摩尔折射率: 120.5252 cm^3
• 极化性: 42.19652 Å^3
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.26
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4