methyl 4-(5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 664396
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(noc1CN1Cc2c(n[nH]c2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H17N5O3/c1-24-17(23)12-4-2-11(3-5-12)16-19-15(25-21-16)10-22-7-6-14-13(9-22)8-18-20-14/h2-5,8H,6-7,9-10H2,1H3,(H,18,20)
• InChIKey: BMOUGMCTWQZLEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8379343
• LogD (pH = 7.4): 2.4270031
• Log P: 2.4432716
• 摩尔折射率: 103.012 cm^3
• 极化性: 34.647804 Å^3
• 极化表面积: 97.14 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: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.17
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5