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

• ChemBase编号: 582147
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1(OCCCC1)C)CC1CC1)C(=O)O
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-18(7-2-3-9-25-18)17(24)20-8-6-14-13(11-20)15(16(22)23)19-21(14)10-12-4-5-12/h12H,2-11H2,1H3,(H,22,23)
• InChIKey: FKRNIEMDYBVLAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89567775
• LogD (pH = 7.4): -2.0111518
• Log P: 1.4455624
• 摩尔折射率: 102.953 cm^3
• 极化性: 34.965816 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.4
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4