1-(cyclopropylmethyl)-5-[2-(morpholin-4-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 693807
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c12c(nn(c1CCN(C(=O)C(N1CCOCC1)CC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c1-2-15(21-7-9-27-10-8-21)18(24)22-6-5-16-14(12-22)17(19(25)26)20-23(16)11-13-3-4-13/h13,15H,2-12H2,1H3,(H,25,26)
• InChIKey: FHHLKIONQODAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(morpholin-4-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(morpholin-4-yl)butanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-(2-morpholin-4-ylbutanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0481527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7354547
• LogD (pH = 7.4): -2.4828513
• Log P: -1.6841346
• 摩尔折射率: 111.4204 cm^3
• 极化性: 38.325447 Å^3
• 极化表面积: 87.9 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: 1
• Log P: 0.8
• LOG S: -2.63
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6