10-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 785179
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C21H22N4O2/c1-13-10-14(2)25(22-13)16-7-9-24(11-16)21(27)18-12-23-8-6-15-4-3-5-17(19(15)23)20(18)26/h3-5,10,12,16H,6-9,11H2,1-2H3
• InChIKey: DJXZHWWPTOPEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5593487
• LogD (pH = 7.4): 1.5620828
• Log P: 1.5621177
• 摩尔折射率: 115.5532 cm^3
• 极化性: 38.565792 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.23
• LOG S: -2.89
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2