3-(4-methoxyphenyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 825459
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H24N4O2/c1-28-19-9-7-17(8-10-19)20-14-21(25-24-20)22(27)23-15-16-5-4-6-18(13-16)26-11-2-3-12-26/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: LSBRKCGKGQHURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-[3-(1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.455354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2919943
• LogD (pH = 7.4): 3.3804429
• Log P: 3.385466
• 摩尔折射率: 111.4076 cm^3
• 极化性: 42.657333 Å^3
• 极化表面积: 70.25 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: 2.44
• LOG S: -4.03
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6