3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 333729
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C19H24N4O2/c1-11-9-12(2)23(21-11)14-7-8-22(10-14)19(25)17-13(3)20-15-5-4-6-16(24)18(15)17/h9,14,20H,4-8,10H2,1-3H3
• InChIKey: ICYOBHVXUABFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.901119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1286012
• LogD (pH = 7.4): 1.1313235
• Log P: 1.1313704
• 摩尔折射率: 108.4387 cm^3
• 极化性: 35.911396 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.2
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2