1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 847436
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H22N4O2/c1-14-6-3-4-7-15(14)20(26)9-11-24(13-20)19(25)17-12-16(21-22-17)18-8-5-10-23(18)2/h3-8,10,12,26H,9,11,13H2,1-2H3,(H,21,22)
• InChIKey: NFBPKFHVHLUFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.345155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1717522
• LogD (pH = 7.4): 2.167044
• Log P: 2.1718235
• 摩尔折射率: 101.1942 cm^3
• 极化性: 38.998737 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.95
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3