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

• ChemBase编号: 644852
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H19N5O2S/c1-10(2)12-8-13(21(3)19-12)16(22)17-9-15-18-14(20-23-15)7-11-5-4-6-24-11/h4-6,8,10H,7,9H2,1-3H3,(H,17,22)
• InChIKey: GFWMNVDNDFNXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.967364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5329752
• LogD (pH = 7.4): 2.53305
• Log P: 2.5330513
• 摩尔折射率: 103.3988 cm^3
• 极化性: 33.826775 Å^3
• 极化表面积: 85.84 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: 2.0
• LOG S: -3.43
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6