4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-methyl-1H-indazol-3-yl)benzamide

• ChemBase编号: 583981
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)c1ccc(CN(Cc2oncc2)C)cc1
• Canonical SMILES: CN(Cc1ccno1)Cc1ccc(cc1)C(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C21H21N5O2/c1-25(14-17-11-12-22-28-17)13-15-7-9-16(10-8-15)21(27)23-20-18-5-3-4-6-19(18)26(2)24-20/h3-12H,13-14H2,1-2H3,(H,23,24,27)
• InChIKey: GFFHHVMTRMJIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-methyl-1H-indazol-3-yl)benzamide
• IUPAC传统名: 4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-methylindazol-3-yl)benzamide
• 别名: 4-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-indazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.054099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3392429
• LogD (pH = 7.4): 2.8380113
• Log P: 3.0567424
• 摩尔折射率: 121.6109 cm^3
• 极化性: 41.63427 Å^3
• 极化表面积: 76.19 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: 2.14
• LOG S: -3.76
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6