3-({[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 792364
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: n1c([nH]nc1CCNC(=O)Nc1cc(C(=O)NC2CC2)ccc1OC)N
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCc1n[nH]c(n1)N)C(=O)NC1CC1
• InChI: InChI=1S/C16H21N7O3/c1-26-12-5-2-9(14(24)19-10-3-4-10)8-11(12)20-16(25)18-7-6-13-21-15(17)23-22-13/h2,5,8,10H,3-4,6-7H2,1H3,(H,19,24)(H2,18,20,25)(H3,17,21,22,23)
• InChIKey: RZBJYEYXZWRPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide
• IUPAC传统名: 3-({[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide
• 别名: 3-[({[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.45041
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.44884154
• LogD (pH = 7.4): 0.4434847
• Log P: 0.47984523
• 摩尔折射率: 98.0018 cm^3
• 极化性: 35.098396 Å^3
• 极化表面积: 147.05 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: 5
• Log P: -0.28
• LOG S: -2.89
• 极化表面积: 147.05 Å^2
• 可自由旋转的化学键: 7