N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 454890
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C19H20N4O3/c1-22-16(6-8-20-22)15(11-26-2)21-19(25)14-10-23-9-7-12-4-3-5-13(17(12)23)18(14)24/h3-6,8,10,15H,7,9,11H2,1-2H3,(H,21,25)
• InChIKey: FZPGMBCXJMCEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.268082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9147524
• LogD (pH = 7.4): 0.9148468
• Log P: 0.9148533
• 摩尔折射率: 109.4635 cm^3
• 极化性: 36.399055 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.32
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5