N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methyl-1H-indole-4-carboxamide

• ChemBase编号: 473828
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1c2ccn(c2ccc1)C)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc2c1ccn2C)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H24N4O2/c1-4-23-14-15(12-20-23)13-22(10-11-25-3)19(24)17-6-5-7-18-16(17)8-9-21(18)2/h5-9,12,14H,4,10-11,13H2,1-3H3
• InChIKey: IZKGDSQDLDQTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methyl-1H-indole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methylindole-4-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methyl-1H-indole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0557666
• LogD (pH = 7.4): 2.055841
• Log P: 2.055842
• 摩尔折射率: 110.2211 cm^3
• 极化性: 38.187572 Å^3
• 极化表面积: 52.29 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: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.57
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 7