N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 491429
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1n(ncc1)CC)C)c1ccccc1
• Canonical SMILES: CCn1nccc1C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-4-27-20(10-11-25-27)23(28)24-14-18-12-15(2)13-19-16(3)21(26-22(18)19)17-8-6-5-7-9-17/h5-13,26H,4,14H2,1-3H3,(H,24,28)
• InChIKey: OPEHMQXANIZLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-ethylpyrazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.359727
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1695213
• LogD (pH = 7.4): 4.1695356
• Log P: 4.1695356
• 摩尔折射率: 124.3578 cm^3
• 极化性: 44.756058 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 3.98
• LOG S: -5.32
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5