1-[3-(4-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 348358
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1nnnc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C18H21N7O2/c1-2-27-14-5-3-13(4-6-14)18-15-11-24(9-7-16(15)20-21-18)17(26)8-10-25-12-19-22-23-25/h3-6,12H,2,7-11H2,1H3,(H,20,21)
• InChIKey: MHNWGVPUZUZMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-ethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-(4-ethoxyphenyl)-5-[3-(1H-tetrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.118487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7000684
• LogD (pH = 7.4): 0.7001735
• Log P: 0.7001749
• 摩尔折射率: 113.5077 cm^3
• 极化性: 38.633575 Å^3

Provided by Chembridge

• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.1