4-phenyl-N-(1-propyl-1H-1,2,4-triazol-3-yl)azepane-1-carboxamide

• ChemBase编号: 543328
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(ncn(n1)CCC)NC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H25N5O/c1-2-11-23-14-19-17(21-23)20-18(24)22-12-6-9-16(10-13-22)15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3,(H,20,21,24)
• InChIKey: QKKVDFJZFBTHCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.643791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.339977
• LogD (pH = 7.4): 3.339954
• Log P: 3.3399775
• 摩尔折射率: 108.0738 cm^3
• 极化性: 35.793255 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4