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

• ChemBase编号: 753426
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(CC2)CO)cc1)C(C)C
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)17-20-14(21-25-17)8-19-16(24)13-3-4-15(18-7-13)22-6-5-12(9-22)10-23/h3-4,7,11-12,23H,5-6,8-10H2,1-2H3,(H,19,24)
• InChIKey: UYWRFOWYRBGXNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2969035
• LogD (pH = 7.4): 1.3852229
• Log P: 1.3864799
• 摩尔折射率: 94.8423 cm^3
• 极化性: 34.568718 Å^3
• 极化表面积: 104.38 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: 0.33
• LOG S: -3.31
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6