N-(2-methoxyethyl)-3-(2-methyl-1H-indol-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 626975
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1c(C)cc2c1cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-16-12-18-6-4-5-7-19(18)24(16)9-8-20(25)23(10-11-26-3)15-17-13-21-22(2)14-17/h4-7,12-14H,8-11,15H2,1-3H3
• InChIKey: KKVNASPQJDYQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(2-methyl-1H-indol-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(2-methylindol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: N-(2-methoxyethyl)-3-(2-methyl-1H-indol-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9559281
• LogD (pH = 7.4): 1.9560074
• Log P: 1.9560084
• 摩尔折射率: 114.15 cm^3
• 极化性: 40.245964 Å^3
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 8