N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 754960
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)Cn1c(ncc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cnn(c1C)C)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-14-16(11-20-22(14)3)12-21(2)17(24)13-23-10-9-19-18(23)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
• InChIKey: YHESWSUSKBMLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0109135
• LogD (pH = 7.4): 1.5548224
• Log P: 1.5735095
• 摩尔折射率: 115.377 cm^3
• 极化性: 35.90199 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.38
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5