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

• ChemBase编号: 714575
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c12c(nn(c1CCN(C(=O)c1oc(cc1)COC)C2)CC1CC1)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-25-10-12-4-5-15(26-12)17(22)20-7-6-14-13(9-20)16(18(23)24)19-21(14)8-11-2-3-11/h4-5,11H,2-3,6-10H2,1H3,(H,23,24)
• InChIKey: LNNSTRYHSSUMKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1317663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5064521
• LogD (pH = 7.4): -2.621921
• Log P: 0.8347946
• 摩尔折射率: 104.405 cm^3
• 极化性: 34.634224 Å^3
• 极化表面积: 97.8 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: 0.36
• LOG S: -2.13
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 6