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

• ChemBase编号: 863618
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(ncn(n1)CC)NC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H24N6O/c1-3-23-13-18-16(20-23)19-17(24)22-10-6-9-21(11-12-22)15-8-5-4-7-14(15)2/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,19,20,24)
• InChIKey: DPKUSVBOPPTRQM-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-(2-methylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1-ethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• 极化性: 35.02659 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.641658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2873616
• LogD (pH = 7.4): 2.4114583
• Log P: 2.4133182
• 摩尔折射率: 108.6184 cm^3

Provided by Chembridge

• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.48