2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-6-methoxy-1-methyl-1H-indole

• ChemBase编号: 354407
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-9-14(2)24(21-13)16-7-8-23(12-16)20(25)19-10-15-5-6-17(26-4)11-18(15)22(19)3/h5-6,9-11,16H,7-8,12H2,1-4H3
• InChIKey: QRSPCZGNADTSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-6-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-6-methoxy-1-methylindole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-6-methoxy-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8619515
• LogD (pH = 7.4): 1.8646855
• Log P: 1.8647205
• 摩尔折射率: 112.5539 cm^3
• 极化性: 39.208958 Å^3
• 极化表面积: 52.29 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: 0
• Log P: 2.06
• LOG S: -3.53
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 3