N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 549452
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H21N7O2/c1-4-17-22-19(28-25-17)11(2)20-18(27)15-9-13(23-24-15)10-26-12(3)21-14-7-5-6-8-16(14)26/h5-9,11H,4,10H2,1-3H3,(H,20,27)(H,23,24)
• InChIKey: SDEQHAPXEKGIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.5672655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7917112
• LogD (pH = 7.4): 2.4022655
• Log P: 2.4503844
• 摩尔折射率: 104.3874 cm^3
• 极化性: 39.417618 Å^3
• 极化表面积: 114.52 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.43
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 6