2-ethoxy-5-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 537607
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(N2Cc3c(n[nH]c3)CC2)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H19N5O3/c1-2-27-17-4-3-12(9-14(17)18(25)26)15-5-7-20-19(22-15)24-8-6-16-13(11-24)10-21-23-16/h3-5,7,9-10H,2,6,8,11H2,1H3,(H,21,23)(H,25,26)
• InChIKey: WVPVOFFJCZWUGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3675823
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.92393893
• LogD (pH = 7.4): -0.5172128
• Log P: 2.0703104
• 摩尔折射率: 101.3609 cm^3
• 极化性: 38.431644 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.31
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 5