N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 400194
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-13-20(25(23-15)17-8-3-4-9-17)22-21(26)24-12-6-11-19(24)16-7-5-10-18(14-16)27-2/h5,7,10,13-14,17,19H,3-4,6,8-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: MONNEVDAWJQSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-5-methylpyrazol-3-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3598514
• LogD (pH = 7.4): 3.3603454
• Log P: 3.3603523
• 摩尔折射率: 116.8395 cm^3
• 极化性: 40.21941 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.8
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4