N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 765863
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C20H26N4O2/c1-12-6-7-13(2)20-19(12)17(14(3)21-20)9-18(25)24(4)10-15-8-16(11-26-5)23-22-15/h6-8,21H,9-11H2,1-5H3,(H,22,23)
• InChIKey: RDEBMUHQZLFTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.776044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4824386
• LogD (pH = 7.4): 2.4824584
• Log P: 2.4824765
• 摩尔折射率: 104.5222 cm^3
• 极化性: 40.16472 Å^3
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 6