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

• ChemBase编号: 440113
• 分子式: C20H19ClN6O2
• 平均质量: 410.85686
• 单一同位素质量: 410.12580156
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)c1cc(c2c(n(nc2)C)C)on1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1noc(c1)c1cnn(c1C)C)C
• InChI: InChI=1S/C20H19ClN6O2/c1-12-9-23-27(11-14-4-6-15(21)7-5-14)19(12)24-20(28)17-8-18(29-25-17)16-10-22-26(3)13(16)2/h4-10H,11H2,1-3H3,(H,24,28)
• InChIKey: AFNBZEQDPPGQHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.935188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3691208
• LogD (pH = 7.4): 3.3691423
• Log P: 3.3692644
• 摩尔折射率: 134.3436 cm^3
• 极化性: 42.04431 Å^3
• 极化表面积: 90.77 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.91
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5