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

• ChemBase编号: 442927
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)OC)C
• InChI: InChI=1S/C18H22N4O3/c1-11-15-8-14(25-4)5-6-16(15)19-17(11)18(23)22(2)9-12-7-13(10-24-3)21-20-12/h5-8,19H,9-10H2,1-4H3,(H,20,21)
• InChIKey: JITNBBIZNQSPEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.771725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5516202
• LogD (pH = 7.4): 1.5516399
• Log P: 1.5516584
• 摩尔折射率: 96.6206 cm^3
• 极化性: 37.104015 Å^3
• 极化表面积: 83.24 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: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.99
• 极化表面积: 83.24 Å^2
• 可自由旋转的化学键: 6