4-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylfuran-2-carboxamide

• ChemBase编号: 584440
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(oc1CC)C(=O)N)c1ccc(cc1)Cl
• Canonical SMILES: CCc1oc(cc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)C(=O)N
• InChI: InChI=1S/C20H21ClN4O2/c1-2-17-13(9-18(27-17)20(22)26)10-25-8-7-16-15(11-25)19(24-23-16)12-3-5-14(21)6-4-12/h3-6,9H,2,7-8,10-11H2,1H3,(H2,22,26)(H,23,24)
• InChIKey: OBCMWDJANZPHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylfuran-2-carboxamide
• IUPAC传统名: 4-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylfuran-2-carboxamide
• 别名: 4-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.6912565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1929845
• LogD (pH = 7.4): 2.7115626
• Log P: 2.944579
• 摩尔折射率: 106.9102 cm^3
• 极化性: 40.930325 Å^3
• 极化表面积: 88.15 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.35
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 5