2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 637748
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC(=O)NCC1OCCC1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC(=O)NCC1CCCO1
• InChI: InChI=1S/C17H29N5O3/c1-2-21-15(10-13-5-7-18-8-6-13)20-22(17(21)24)12-16(23)19-11-14-4-3-9-25-14/h13-14,18H,2-12H2,1H3,(H,19,23)
• InChIKey: HEHPOROHEOSUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.211076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3817763
• LogD (pH = 7.4): -2.9247835
• Log P: -0.15021317
• 摩尔折射率: 93.7725 cm^3
• 极化性: 36.406574 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.39
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 7