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

• ChemBase编号: 595561
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1n[nH]c2c1CN(C)CC2)C
• InChI: InChI=1S/C15H21N5O2/c1-4-10-7-11(22-18-10)8-20(3)15(21)14-12-9-19(2)6-5-13(12)16-17-14/h7H,4-6,8-9H2,1-3H3,(H,16,17)
• InChIKey: WFEZRJWXSKOGBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.891343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1004394
• LogD (pH = 7.4): 0.30725926
• Log P: 0.47478315
• 摩尔折射率: 85.2359 cm^3
• 极化性: 30.966415 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.72
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4