N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 788490
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1n(c2c(c1)cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-13(2)25-15(4)18(14(3)22-25)12-23(5)21(26)20-11-16-10-17(27-7)8-9-19(16)24(20)6/h8-11,13H,12H2,1-7H3
• InChIKey: DKBZVAKLWZYYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-5-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6108394
• LogD (pH = 7.4): 2.6126308
• Log P: 2.6126537
• 摩尔折射率: 119.6783 cm^3
• 极化性: 41.698574 Å^3
• 极化表面积: 52.29 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5