N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide

• ChemBase编号: 471026
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(ncn(n1)CC)NC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C17H23N5O/c1-2-22-13-18-16(20-22)19-17(23)21-11-6-9-15(10-12-21)14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H,19,20,23)
• InChIKey: MQSNRMBLNYGJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.643827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8174546
• LogD (pH = 7.4): 2.8174314
• Log P: 2.817455
• 摩尔折射率: 103.5498 cm^3
• 极化性: 33.953533 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3