N-[3-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 522214
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc(c3ocnc3)ccc1)C2)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H21N5O2/c1-12(2)18-15-10-24(7-6-16(15)22-23-18)19(25)21-14-5-3-4-13(8-14)17-9-20-11-26-17/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: OCFQVKYZTXSOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 3-isopropyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.110853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9681262
• LogD (pH = 7.4): 1.9686112
• Log P: 1.9686183
• 摩尔折射率: 100.5046 cm^3
• 极化性: 38.070305 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.38
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3