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

• ChemBase编号: 620412
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNCC(=O)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CNCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O/c1-14-6-5-7-18(17(14)4)22-19(25)11-21-12-20(8-9-20)13-24-16(3)10-15(2)23-24/h5-7,10,21H,8-9,11-13H2,1-4H3,(H,22,25)
• InChIKey: DATUTJAGYGIQBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.656628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.033549327
• LogD (pH = 7.4): 1.6933788
• Log P: 2.874671
• 摩尔折射率: 113.6938 cm^3
• 极化性: 38.590034 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.53
• LOG S: -3.84
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7