N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 481841
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)Cl)CCc1c(C)noc1C
• InChI: InChI=1S/C18H19ClN4O2/c1-12-16(13(2)25-22-12)6-7-18(24)21-17-8-9-20-23(17)11-14-4-3-5-15(19)10-14/h3-5,8-10H,6-7,11H2,1-2H3,(H,21,24)
• InChIKey: MTDWMEFNXDBBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-3-(3,5-dimethylisoxazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.50899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0308838
• LogD (pH = 7.4): 3.0310085
• Log P: 3.0310104
• 摩尔折射率: 109.0012 cm^3
• 极化性: 36.219734 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6