N-[(5-fluoro-1H-indol-2-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 343007
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C18H21FN4O/c1-11(2)16-9-17(23(4)21-16)18(24)22(3)10-14-8-12-7-13(19)5-6-15(12)20-14/h5-9,11,20H,10H2,1-4H3
• InChIKey: FYTYVVFHRUCCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.722308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.879856
• LogD (pH = 7.4): 2.879929
• Log P: 2.8799298
• 摩尔折射率: 103.2966 cm^3
• 极化性: 35.30751 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.76
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4