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

• ChemBase编号: 550362
• 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(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H22N6O2/c1-13(2)17-9-15(28-24-17)11-25(3)20(27)18-8-14(22-23-18)10-26-12-21-16-6-4-5-7-19(16)26/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)
• InChIKey: ZDSUYGCFEFESIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.487447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2144728
• LogD (pH = 7.4): 2.4904368
• Log P: 2.499593
• 摩尔折射率: 106.2675 cm^3
• 极化性: 40.3524 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