4-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 711373
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(ncn(n1)CCC)NC(=O)c1ccc(CN2C(CCC2)C)cc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)c1ccc(cc1)CN1CCCC1C
• InChI: InChI=1S/C18H25N5O/c1-3-10-23-13-19-18(21-23)20-17(24)16-8-6-15(7-9-16)12-22-11-4-5-14(22)2/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,20,21,24)
• InChIKey: JZIDRWJDKNSIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-propyl-1,2,4-triazol-3-yl)benzamide
• 别名: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.943842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19965577
• LogD (pH = 7.4): 1.2234567
• Log P: 2.9970882
• 摩尔折射率: 109.3901 cm^3
• 极化性: 36.153336 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: 3.15
• LOG S: -4.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6