4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylbenzamide

• ChemBase编号: 532022
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)cc1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C23H23FN4O/c1-15-10-16(2)28(26-15)13-17-4-6-18(7-5-17)23(29)27(3)14-21-12-19-11-20(24)8-9-22(19)25-21/h4-12,25H,13-14H2,1-3H3
• InChIKey: HTCMQPIQMRVHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylbenzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.722325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.637673
• LogD (pH = 7.4): 3.6404061
• Log P: 3.6404412
• 摩尔折射率: 123.98 cm^3
• 极化性: 42.969048 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.39
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5