N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 565423
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C20H20N4O2/c1-23(11-17-13-5-3-7-16(13)21-22-17)20(26)15-10-24-9-8-12-4-2-6-14(18(12)24)19(15)25/h2,4,6,10H,3,5,7-9,11H2,1H3,(H,21,22)
• InChIKey: NNSDQTUTNPEMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-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-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-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-methyl-6-oxo-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8828844
• LogD (pH = 7.4): 1.8836534
• Log P: 1.8836632
• 摩尔折射率: 100.8879 cm^3
• 极化性: 36.725693 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.99
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3