10-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 372532
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1Cc2c(n[nH]c2CC1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1cn2CCc3c2c(c1=O)ccc3)C
• InChI: InChI=1S/C22H24N4O2/c1-3-13(2)19-16-11-26(10-8-18(16)23-24-19)22(28)17-12-25-9-7-14-5-4-6-15(20(14)25)21(17)27/h4-6,12-13H,3,7-11H2,1-2H3,(H,23,24)
• InChIKey: DVUCUHAMOFCZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-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-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-[(3-sec-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• Acid pKa: 14.3912525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.632249
• LogD (pH = 7.4): 2.6327038
• Log P: 2.6327097
• 摩尔折射率: 110.2444 cm^3
• 极化性: 40.4773 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: 1.15
• LOG S: -2.93
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3