methyl 4-methyl-3-({[3-(1H-1,2,3-triazol-1-yl)propyl]carbamoyl}amino)benzoate

• ChemBase编号: 349400
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1nccn1CCCNC(=O)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCCn1nncc1)C
• InChI: InChI=1S/C15H19N5O3/c1-11-4-5-12(14(21)23-2)10-13(11)18-15(22)16-6-3-8-20-9-7-17-19-20/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,16,18,22)
• InChIKey: WPAXTFQVINSYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-({[3-(1H-1,2,3-triazol-1-yl)propyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-methyl-3-({[3-(1,2,3-triazol-1-yl)propyl]carbamoyl}amino)benzoate
• 别名: methyl 4-methyl-3-[({[3-(1H-1,2,3-triazol-1-yl)propyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.326261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5266423
• LogD (pH = 7.4): 1.5266494
• Log P: 1.52665
• 摩尔折射率: 97.7757 cm^3
• 极化性: 31.797161 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.07
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7