N-(2-methylpropyl)-1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 569440
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2cnccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C20H28N6O2/c1-15(2)12-22-20(28)18-14-26(24-23-18)17-7-10-25(11-8-17)19(27)6-5-16-4-3-9-21-13-16/h3-4,9,13-15,17H,5-8,10-12H2,1-2H3,(H,22,28)
• InChIKey: JOQADNWTYBABAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{1-[3-(3-pyridinyl)propanoyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94772434
• LogD (pH = 7.4): 1.0382959
• Log P: 1.0396364
• 摩尔折射率: 117.554 cm^3
• 极化性: 40.4025 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.58
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6