6-{[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 777090
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(cnn1)C)C(Nc1ncc(C(=O)NCc2onc(c2)CCC)cc1)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC(c1nncn1C)C
• InChI: InChI=1S/C18H23N7O2/c1-4-5-14-8-15(27-24-14)10-20-18(26)13-6-7-16(19-9-13)22-12(2)17-23-21-11-25(17)3/h6-9,11-12H,4-5,10H2,1-3H3,(H,19,22)(H,20,26)
• InChIKey: UAUOBEVGVITGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-{[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.277582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5872932
• LogD (pH = 7.4): 0.69224775
• Log P: 0.6937779
• 摩尔折射率: 104.6362 cm^3
• 极化性: 37.298096 Å^3
• 极化表面积: 110.76 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: 1.47
• LOG S: -3.15
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 8