1-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 692439
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(nc(n1)C(C)C)CN1CCC(C(=O)N)CC1)c1ncccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)17-20-15(23(21-17)14-5-3-4-8-19-14)11-22-9-6-13(7-10-22)16(18)24/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H2,18,24)
• InChIKey: ZLULEGWAYDPDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.588254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59894484
• LogD (pH = 7.4): 1.7080096
• Log P: 1.7794267
• 摩尔折射率: 93.65 cm^3
• 极化性: 35.30304 Å^3
• 极化表面积: 89.93 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: 0.5
• LOG S: -2.02
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5