1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 404780
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12c(noc2CCN(C(=O)C(n2ncc(c2)C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-9-21-24(10-12)13(2)19(25)23-8-7-17-16(11-23)18(22-26-17)14-3-5-15(20)6-4-14/h3-6,9-10,13H,7-8,11H2,1-2H3
• InChIKey: PFZNOSUGYWZHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.058915
• LogD (pH = 7.4): 3.0590103
• Log P: 3.0590115
• 摩尔折射率: 111.1178 cm^3
• 极化性: 38.8246 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.6
• LOG S: -4.12
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3