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

• ChemBase编号: 586783
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cc2c(n1C)ccc(c2)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-5-6-16-13(7-12)8-17(22(16)3)18(23)21(2)10-14-9-15(11-24-4)20-19-14/h5-9H,10-11H2,1-4H3,(H,19,20)
• InChIKey: MWGNDHJCBSGGNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9329675
• LogD (pH = 7.4): 1.9329873
• Log P: 1.9330057
• 摩尔折射率: 95.0541 cm^3
• 极化性: 36.345905 Å^3
• 极化表面积: 63.15 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: 1
• Log P: 0.46
• LOG S: -1.97
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5