5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 410705
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c1-4-15(18-9-10-21-25(18)3)23-20(27)17-11-14(28-24-17)12-26-13(2)22-16-7-5-6-8-19(16)26/h5-11,15H,4,12H2,1-3H3,(H,23,27)
• InChIKey: BXWMNKFIZHBLSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(2-methylpyrazol-3-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.429488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4374691
• LogD (pH = 7.4): 2.0656047
• Log P: 2.0868628
• 摩尔折射率: 116.1774 cm^3
• 极化性: 40.274937 Å^3
• 极化表面积: 90.77 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: 1.18
• LOG S: -2.97
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6