N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 614230
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-21(2,3)17-10-14(22-23-17)11-24(4)20(27)16-12-25-9-8-13-6-5-7-15(18(13)25)19(16)26/h5-7,10,12H,8-9,11H2,1-4H3,(H,22,23)
• InChIKey: DOZLTDIBUMYUJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.932406
• LogD (pH = 7.4): 2.9329612
• Log P: 2.9329684
• 摩尔折射率: 106.7244 cm^3
• 极化性: 39.3655 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.68
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4