4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide

• ChemBase编号: 428502
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC(c2occc2)N(C)C)cc1
• Canonical SMILES: CN(C(c1ccco1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H26N4O2/c1-15-12-16(2)25(23-15)14-17-7-9-18(10-8-17)21(26)22-13-19(24(3)4)20-6-5-11-27-20/h5-12,19H,13-14H2,1-4H3,(H,22,26)
• InChIKey: JBFHUFIWUSDYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[2-(dimethylamino)-2-(2-furyl)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.033992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41295454
• LogD (pH = 7.4): 2.0474598
• Log P: 2.393958
• 摩尔折射率: 117.9831 cm^3
• 极化性: 40.19188 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.91
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7