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

• ChemBase编号: 441451
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(cc([nH]n1)N)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C17H20N6O/c1-12-19-8-10-23(12)9-7-14(13-5-3-2-4-6-13)20-17(24)15-11-16(18)22-21-15/h2-6,8,10-11,14H,7,9H2,1H3,(H,20,24)(H3,18,21,22)
• InChIKey: MSYXHNHSEQSCPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.751503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.14077647
• LogD (pH = 7.4): 0.62617147
• Log P: 0.8721531
• 摩尔折射率: 92.8316 cm^3
• 极化性: 34.4102 Å^3
• 极化表面积: 101.62 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: 0.37
• LOG S: -1.88
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 6