N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 659866
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(C(=O)Nc2n(ncc2C)Cc2cc(Cl)ccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)Nc1c(C)cnn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H19ClN4O2/c1-4-15-21-12(3)16(25-15)18(24)22-17-11(2)9-20-23(17)10-13-6-5-7-14(19)8-13/h5-9H,4,10H2,1-3H3,(H,22,24)
• InChIKey: QKLHEGPCURYACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.741359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2410295
• LogD (pH = 7.4): 3.2410645
• Log P: 3.241084
• 摩尔折射率: 108.4528 cm^3
• 极化性: 36.133583 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.66
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5