2-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 703954
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1[nH]c(=O)c3c(n1)cccc3)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1nc2ccccc2c(=O)[nH]1)CC
• InChI: InChI=1S/C18H19N5O3/c1-2-23-15-7-8-22(9-12(15)14(10-24)21-23)18(26)16-19-13-6-4-3-5-11(13)17(25)20-16/h3-6,24H,2,7-10H2,1H3,(H,19,20,25)
• InChIKey: AXGNEFDAXWFIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[1-ethyl-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.7577934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07423722
• LogD (pH = 7.4): -0.20888576
• Log P: -0.07210442
• 摩尔折射率: 108.6562 cm^3
• 极化性: 35.34421 Å^3
• 极化表面积: 99.82 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.43
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3