N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase编号: 538836
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1cc(CN2CC=CCC2)ccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1cccc(c1)CN1CCC=CC1
• InChI: InChI=1S/C18H23N5O/c1-3-16-19-18(21-22(16)2)20-17(24)15-9-7-8-14(12-15)13-23-10-5-4-6-11-23/h4-5,7-9,12H,3,6,10-11,13H2,1-2H3,(H,20,21,24)
• InChIKey: UBWOEOVXHZBPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)benzamide
• 别名: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.963007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7367084
• LogD (pH = 7.4): 2.434742
• Log P: 2.8946064
• 摩尔折射率: 110.3299 cm^3
• 极化性: 35.83237 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5