5-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase编号: 603781
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12c(n[nH]c2CCN(C(=O)C2ON=C(C2)C(C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-11(2)16-9-17(26-23-16)19(25)24-8-7-15-14(10-24)18(22-21-15)12-3-5-13(20)6-4-12/h3-6,11,17H,7-10H2,1-2H3,(H,21,22)
• InChIKey: SEIIRNKPCBMLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-isopropyl-4,5-dihydro-1,2-oxazole
• 别名: 3-(4-chlorophenyl)-5-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.0422945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3970232
• LogD (pH = 7.4): 3.4028244
• Log P: 3.402899
• 摩尔折射率: 100.4525 cm^3
• 极化性: 39.53209 Å^3
• 极化表面积: 70.58 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: 1
• Log P: 3.98
• LOG S: -4.59
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2