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

• ChemBase编号: 607537
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(C1CC1)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)c1ccccc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H25N5O/c1-15-16(2)23-25(17(15)3)14-21(27)24(19-9-10-19)12-18-11-22-26(13-18)20-7-5-4-6-8-20/h4-8,11,13,19H,9-10,12,14H2,1-3H3
• InChIKey: ZCSUFIQBYKIVHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6374285
• LogD (pH = 7.4): 2.639679
• Log P: 2.6397078
• 摩尔折射率: 117.6295 cm^3
• 极化性: 40.620342 Å^3
• 极化表面积: 55.95 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: 2.86
• LOG S: -4.29
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6