1-(2-methylphenyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 419186
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(c3c(C)cccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1nc[nH]n1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-16-5-2-3-6-19(16)25-11-4-12-26(14-13-25)21(27)18-9-7-17(8-10-18)20-22-15-23-24-20/h2-3,5-10,15H,4,11-14H2,1H3,(H,22,23,24)
• InChIKey: AVEULSSKUMMRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.440541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4814808
• LogD (pH = 7.4): 3.6026454
• Log P: 3.6083605
• 摩尔折射率: 119.6576 cm^3
• 极化性: 40.339947 Å^3
• 极化表面积: 65.12 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: 2.47
• LOG S: -3.94
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3