5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 391996
• 分子式: C20H22ClN5O3
• 平均质量: 415.87338
• 单一同位素质量: 415.14111727
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1noc(c1)COc1cc(Cl)cnc1)C1CC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22ClN5O3/c1-12-18(13(2)25(3)23-12)10-26(15-4-5-15)20(27)19-7-17(29-24-19)11-28-16-6-14(21)8-22-9-16/h6-9,15H,4-5,10-11H2,1-3H3
• InChIKey: OJODQZIGGROHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8405724
• LogD (pH = 7.4): 1.8435997
• Log P: 1.8436384
• 摩尔折射率: 120.0694 cm^3
• 极化性: 40.678795 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.97
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7