3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 390469
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(c2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CCc1nncn1C
• InChI: InChI=1S/C18H25N5O/c1-15-6-3-4-7-16(15)22-10-5-11-23(13-12-22)18(24)9-8-17-20-19-14-21(17)2/h3-4,6-7,14H,5,8-13H2,1-2H3
• InChIKey: AIDBWRXDSZGMEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89085174
• LogD (pH = 7.4): 1.0161033
• Log P: 1.0179582
• 摩尔折射率: 97.5305 cm^3
• 极化性: 35.736427 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: 1.32
• LOG S: -2.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4