1-(cyclopropylmethyl)-5-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 776051
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(=O)[nH]c(nc1)C)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H21N5O4/c1-10-19-7-12(17(25)20-10)6-15(24)22-5-4-14-13(9-22)16(18(26)27)21-23(14)8-11-2-3-11/h7,11H,2-6,8-9H2,1H3,(H,26,27)(H,19,20,25)
• InChIKey: IYRILWCTNLFBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1339622
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9825447
• LogD (pH = 7.4): -4.103552
• Log P: -0.6412652
• 摩尔折射率: 107.2285 cm^3
• 极化性: 36.01814 Å^3
• 极化表面积: 116.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.82
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5