N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 426706
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCC1(CC1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H27FN4O/c1-14-11-15(2)25(23-14)13-20(9-10-20)12-22-19(26)18(24(3)4)16-5-7-17(21)8-6-16/h5-8,11,18H,9-10,12-13H2,1-4H3,(H,22,26)
• InChIKey: ZRSKMIDKHYTQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.727928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7660852
• LogD (pH = 7.4): 2.142677
• Log P: 2.292439
• 摩尔折射率: 111.922 cm^3
• 极化性: 38.487362 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7