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

• ChemBase编号: 574611
• 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(cc2)C)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-5-6-16-15(7-11)12(2)17(19-16)18(23)22(3)9-13-8-14(10-24-4)21-20-13/h5-8,19H,9-10H2,1-4H3,(H,20,21)
• InChIKey: WBZVOSVSXDNETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.771271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2227128
• LogD (pH = 7.4): 2.2227325
• Log P: 2.222751
• 摩尔折射率: 95.1986 cm^3
• 极化性: 36.349518 Å^3
• 极化表面积: 74.01 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: 2
• Log P: 0.52
• LOG S: -2.02
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 5