3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 580440
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(c2ccccc2)CCC1)C
• Canonical SMILES: Cc1nc(n(n1)CC(C(=O)N1CCCN(CC1)c1ccccc1)C)C
• InChI: InChI=1S/C19H27N5O/c1-15(14-24-17(3)20-16(2)21-24)19(25)23-11-7-10-22(12-13-23)18-8-5-4-6-9-18/h4-6,8-9,15H,7,10-14H2,1-3H3
• InChIKey: XJIRIFCAMFCHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.136132
• LogD (pH = 7.4): 2.2195318
• Log P: 2.2207031
• 摩尔折射率: 111.5887 cm^3
• 极化性: 37.56717 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4