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

• ChemBase编号: 644961
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(NC(=O)c2cc(CN3CC=CCC3)ccc2)cnn1CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)c1cccc(c1)CN1CCC=CC1
• InChI: InChI=1S/C18H23N5O/c1-2-9-23-19-13-17(21-23)20-18(24)16-8-6-7-15(12-16)14-22-10-4-3-5-11-22/h3-4,6-8,12-13H,2,5,9-11,14H2,1H3,(H,20,21,24)
• InChIKey: GRWFGAMHKSNAFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71621084
• LogD (pH = 7.4): 2.4152522
• Log P: 2.8768272
• 摩尔折射率: 110.6569 cm^3
• 极化性: 35.902794 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6