1-(cyclopropylmethyl)-5-(4-propylpyrimidine-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 569010
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ncnc1)CCC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c1-2-3-15-13(8-20-11-21-15)18(25)23-7-6-16-14(10-23)17(19(26)27)22-24(16)9-12-4-5-12/h8,11-12H,2-7,9-10H2,1H3,(H,26,27)
• InChIKey: MYTOYUVYORWVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(4-propylpyrimidine-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(4-propylpyrimidine-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(4-propylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0094707
• LogD (pH = 7.4): -2.1249716
• Log P: 1.3317344
• 摩尔折射率: 111.0532 cm^3
• 极化性: 36.988873 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.1359866

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.34
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6