5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 617980
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C20H22N6O2/c1-13(2)19-9-15(24-28-19)10-25(3)20(27)17-8-14(22-23-17)11-26-12-21-16-6-4-5-7-18(16)26/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)
• InChIKey: BXMVIGYNJYNEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.489637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0881095
• LogD (pH = 7.4): 2.3640893
• Log P: 2.373228
• 摩尔折射率: 106.2202 cm^3
• 极化性: 40.354527 Å^3
• 极化表面积: 92.84 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: 0.33
• LOG S: -3.55
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6