5-methoxy-3-methyl-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 757084
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-13-16-11-15(25-2)6-7-17(16)21-18(13)19(24)23-10-3-5-14(23)12-22-9-4-8-20-22/h4,6-9,11,14,21H,3,5,10,12H2,1-2H3
• InChIKey: TWGPHKAFTZPTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.785801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.340765
• LogD (pH = 7.4): 2.3408952
• Log P: 2.3408968
• 摩尔折射率: 107.6018 cm^3
• 极化性: 37.530666 Å^3
• 极化表面积: 63.15 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: 2.39
• LOG S: -3.71
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4