2-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3,5-dimethoxybenzoic acid

• ChemBase编号: 590951
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(C(=O)O)cc(cc1OC)OC)C1CC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C19H23N3O4/c1-25-12-7-13(19(23)24)14(17(8-12)26-2)9-22-6-5-16-15(10-22)18(21-20-16)11-3-4-11/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: CIMBSBMMKDADSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3,5-dimethoxybenzoic acid
• 别名: 2-[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.9039323
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.78179884
• LogD (pH = 7.4): -1.0867335
• Log P: -0.7791036
• 摩尔折射率: 98.3715 cm^3
• 极化性: 36.916332 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 2.46
• LOG S: -3.91
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6