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

• ChemBase编号: 348027
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)C(C)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-4-24-11-15(10-22-24)12-25(14(2)3)21(27)18-13-23-9-8-16-6-5-7-17(19(16)23)20(18)26/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3
• InChIKey: YVQWGPBKJXZWTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3358521
• LogD (pH = 7.4): 2.3359265
• Log P: 2.3359275
• 摩尔折射率: 117.685 cm^3
• 极化性: 39.36519 Å^3

Provided by Chembridge

• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.5