1-(4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}phenyl)ethan-1-one

• ChemBase编号: 319734
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(n(nc1C)CCCn1c(ncc1)c1ccc(C(=O)C)cc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCn1ccnc1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H21N5O/c1-13(24)16-5-7-17(8-6-16)18-19-9-12-22(18)10-4-11-23-15(3)20-14(2)21-23/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: DZKCWJXUHAZMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl}phenyl)ethanone
• 别名: 1-(4-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.979367
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2707466
• LogD (pH = 7.4): 1.8438617
• Log P: 1.8633574
• 摩尔折射率: 115.5109 cm^3
• 极化性: 35.54922 Å^3
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.69
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 6