4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

• ChemBase编号: 473743
• 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(CCCc2n(ccn2)C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C20H25N5O/c1-15-14-16(2)25(22-15)18-9-7-17(8-10-18)20(26)24(4)12-5-6-19-21-11-13-23(19)3/h7-11,13-14H,5-6,12H2,1-4H3
• InChIKey: DOUAEQLWWFRIIA-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-imidazol-2-yl)propyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3816314
• LogD (pH = 7.4): 2.07794
• Log P: 2.1165078
• 摩尔折射率: 104.2782 cm^3
• 极化性: 39.29578 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: 1.43
• LOG S: -2.98
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6