4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide

• ChemBase编号: 775183
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(CCCc2cn(nc2)C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C20H25N5O/c1-15-12-16(2)25(22-15)19-9-7-18(8-10-19)20(26)23(3)11-5-6-17-13-21-24(4)14-17/h7-10,12-14H,5-6,11H2,1-4H3
• InChIKey: FOQZAPGMCUHGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5721326
• LogD (pH = 7.4): 2.5735333
• Log P: 2.5735512
• 摩尔折射率: 115.9047 cm^3
• 极化性: 39.288887 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: 1.82
• LOG S: -3.32
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6