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

• ChemBase编号: 785556
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C18H22N4O2/c1-10-5-11(2)16-15(6-10)12(3)17(20-16)18(23)19-8-13-7-14(9-24-4)22-21-13/h5-7,20H,8-9H2,1-4H3,(H,19,23)(H,21,22)
• InChIKey: WUJBNFPVXVZKAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.776774
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5124578
• LogD (pH = 7.4): 2.512478
• Log P: 2.5124962
• 摩尔折射率: 95.3431 cm^3
• 极化性: 36.271862 Å^3
• 极化表面积: 82.8 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: 3
• 质子供体: 3
• Log P: 3.11
• LOG S: -4.24
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 5