3-(3-methoxyphenyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 550121
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-13-19-7-8-23(13)10-9-22(2)18(24)16-12-20-21-17(16)14-5-4-6-15(11-14)25-3/h4-8,11-12H,9-10H2,1-3H3,(H,20,21)
• InChIKey: UPDVRLHZYQDCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.635538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4691019
• LogD (pH = 7.4): 1.2392205
• Log P: 1.4808183
• 摩尔折射率: 96.2258 cm^3
• 极化性: 37.137157 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.23
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6