N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 382131
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(c1cc(ccc1)C)N(C)C)C1CC1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N(C1CC1)Cc1c(C)nn(c1C)C)N(C)C
• InChI: InChI=1S/C21H30N4O/c1-14-8-7-9-17(12-14)20(23(4)5)21(26)25(18-10-11-18)13-19-15(2)22-24(6)16(19)3/h7-9,12,18,20H,10-11,13H2,1-6H3
• InChIKey: YEVPNCSJWSIZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8136206
• LogD (pH = 7.4): 2.4079504
• Log P: 2.7072423
• 摩尔折射率: 117.5558 cm^3
• 极化性: 40.51404 Å^3
• 极化表面积: 41.37 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: 2.99
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6