3-cyclopropaneamido-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 597877
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: COCCCn1cnnc1CNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-13-4-5-15(10-16(13)22-19(26)14-6-7-14)18(25)20-11-17-23-21-12-24(17)8-3-9-27-2/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: HLQASJUIONXMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: 3-cyclopropaneamido-N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.748432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5337499
• LogD (pH = 7.4): 0.53386664
• Log P: 0.5338683
• 摩尔折射率: 105.2527 cm^3
• 极化性: 38.15204 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.41
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9