5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 684487
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1[nH]c(=O)c2c(n1)cccc2)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1nc2ccccc2c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C20H23N5O3/c1-2-9-25-16-8-7-12(10-14(16)18(24-25)20(27)28)21-11-17-22-15-6-4-3-5-13(15)19(26)23-17/h3-6,12,21H,2,7-11H2,1H3,(H,27,28)(H,22,23,26)
• InChIKey: GHURVCFBESZZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[(4-oxo-3H-quinazolin-2-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0573032
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.51822734
• LogD (pH = 7.4): -0.62611777
• Log P: -0.51992244
• 摩尔折射率: 117.5643 cm^3
• 极化性: 39.056538 Å^3
• 极化表面积: 108.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.36
• LOG S: -3.14
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 6