N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 735553
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-11(2)16-19-13(20-23-16)10-18-15(22)12-5-6-14(17-9-12)21-7-3-4-8-21/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: BVWFGKBWJKWULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(1-pyrrolidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.193633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2765746
• LogD (pH = 7.4): 2.365572
• Log P: 2.36684
• 摩尔折射率: 88.5408 cm^3
• 极化性: 32.07725 Å^3
• 极化表面积: 84.15 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: 1.97
• LOG S: -4.59
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4