N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 591461
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(Cc3onc(c3)C)C)c1)cccc2
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C22H23N5O2/c1-14(2)27-12-16(11-23-27)21-10-19(18-7-5-6-8-20(18)24-21)22(28)26(4)13-17-9-15(3)25-29-17/h5-12,14H,13H2,1-4H3
• InChIKey: USVZKCLPSWXLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8035307
• LogD (pH = 7.4): 2.8036005
• Log P: 2.8036015
• 摩尔折射率: 122.2097 cm^3
• 极化性: 44.01468 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.56
• LOG S: -4.23
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5