1-[3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 781176
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H21N3O/c1-13(21)15-5-3-4-14(10-15)11-20(16-6-7-16)12-17-18-8-9-19(17)2/h3-5,8-10,16H,6-7,11-12H2,1-2H3
• InChIKey: RQJZCIQAMHVSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)phenyl]ethanone
• 别名: 1-[3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.0605
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1061066
• LogD (pH = 7.4): 1.8103455
• Log P: 1.8407003
• 摩尔折射率: 84.0058 cm^3
• 极化性: 32.235607 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6