5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 637300
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1nc(no1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H21N7O2/c1-12(2)18-21-17(28-24-18)10-25(3)19(27)15-8-13(22-23-15)9-26-11-20-14-6-4-5-7-16(14)26/h4-8,11-12H,9-10H2,1-3H3,(H,22,23)
• InChIKey: MYDPFMNFBXPRFZ-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)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.47997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1662328
• LogD (pH = 7.4): 2.4509423
• Log P: 2.4602706
• 摩尔折射率: 104.924 cm^3
• 极化性: 39.495342 Å^3
• 极化表面积: 105.73 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: 1
• Log P: -0.07
• LOG S: -3.22
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6