5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 439842
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)Cc1ccno1
• InChI: InChI=1S/C19H20N6O2/c1-12-6-16-18(7-13(12)2)25(11-20-16)9-14-8-17(23-22-14)19(26)24(3)10-15-4-5-21-27-15/h4-8,11H,9-10H2,1-3H3,(H,22,23)
• InChIKey: VWYCWNWFEPNOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-(isoxazol-5-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.489709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5641845
• LogD (pH = 7.4): 2.1242597
• Log P: 2.1515434
• 摩尔折射率: 102.557 cm^3
• 极化性: 38.436966 Å^3
• 极化表面积: 92.84 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: 1
• Log P: -0.09
• LOG S: -3.09
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5