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

• ChemBase编号: 405543
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H21N5O2/c1-3-8-23-9-7-19-17(23)12-20-18(24)16-11-15(21-22-16)13-5-4-6-14(10-13)25-2/h4-7,9-11H,3,8,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: KNDNWPLPYCGFEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.353851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3929527
• LogD (pH = 7.4): 1.9078448
• Log P: 1.9293277
• 摩尔折射率: 95.8891 cm^3
• 极化性: 37.132523 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.5
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7