5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 388100
• 分子式: C18H18ClN5O3
• 平均质量: 387.82022
• 单一同位素质量: 387.10981714
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H18ClN5O3/c1-24(9-13-5-16(22-21-13)11-2-3-11)18(25)17-6-15(27-23-17)10-26-14-4-12(19)7-20-8-14/h4-8,11H,2-3,9-10H2,1H3,(H,21,22)
• InChIKey: YEAUZDSUXLEAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6271527
• LogD (pH = 7.4): 1.6282547
• Log P: 1.6282688
• 摩尔折射率: 99.7219 cm^3
• 极化性: 37.176876 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.02
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7