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

• ChemBase编号: 820340
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1cc(no1)c1ccncc1)C)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H21N5O2/c1-12-13(2)20-21-16(12)4-5-18(24)23(3)11-15-10-17(22-25-15)14-6-8-19-9-7-14/h6-10H,4-5,11H2,1-3H3,(H,20,21)
• InChIKey: JIMGKKIZTDLEOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4064453
• LogD (pH = 7.4): 1.4114141
• Log P: 1.4114778
• 摩尔折射率: 95.5761 cm^3
• 极化性: 36.7078 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.28
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6