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

• ChemBase编号: 327779
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c(onc1CNC(=O)c1cnc(N(CCc2c[nH]nc2)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(CCc1c[nH]nc1)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H23N7O2/c1-12(2)18-23-15(24-27-18)11-20-17(26)14-4-5-16(19-10-14)25(3)7-6-13-8-21-22-9-13/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: AVVRHTOZCIXPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2026932
• LogD (pH = 7.4): 2.297684
• Log P: 2.2990468
• 摩尔折射率: 104.0548 cm^3
• 极化性: 37.303238 Å^3
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 8