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

• ChemBase编号: 481530
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H17N5O3/c1-12-8-9-16(26-12)14-10-15(22-21-14)19(25)24(2)11-17-20-18(23-27-17)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: CSUROEIQCYJGCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.662234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7287133
• LogD (pH = 7.4): 2.706555
• Log P: 2.729005
• 摩尔折射率: 110.7663 cm^3
• 极化性: 38.23543 Å^3
• 极化表面积: 101.05 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.75
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5