3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide

• ChemBase编号: 447440
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2cn(nc2)C(C)C)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C20H25N5O/c1-14(2)24-13-17(11-21-24)12-23(5)20(26)18-7-6-8-19(10-18)25-16(4)9-15(3)22-25/h6-11,13-14H,12H2,1-5H3
• InChIKey: MGACMTHTMGEJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methylbenzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6123202
• LogD (pH = 7.4): 2.613687
• Log P: 2.6137044
• 摩尔折射率: 115.7161 cm^3
• 极化性: 39.287014 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: 1.86
• LOG S: -3.35
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5