N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 557122
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)noc1C)C)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C17H26N6O2/c1-12-15(13(2)25-20-12)10-22(3)17(24)16-11-23(21-19-16)9-7-14-6-4-5-8-18-14/h11,14,18H,4-10H2,1-3H3
• InChIKey: NEQGLVFCXZCAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5033696
• LogD (pH = 7.4): -2.0876894
• Log P: 0.7297123
• 摩尔折射率: 107.016 cm^3
• 极化性: 35.548016 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.48
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6