N-methyl-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 464117
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(Cn2nccc2)ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H19N5O3/c1-20-18(25)17-15-12-23(9-6-16(15)27-22-17)19(26)14-5-2-4-13(10-14)11-24-8-3-7-21-24/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,20,25)
• InChIKey: SBRMDWPZTBBANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-[3-(pyrazol-1-ylmethyl)benzoyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N-methyl-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70382136
• LogD (pH = 7.4): 0.703935
• Log P: 0.7039448
• 摩尔折射率: 111.401 cm^3
• 极化性: 36.439083 Å^3
• 极化表面积: 93.26 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: -1.61
• LOG S: -1.8
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4