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

• ChemBase编号: 382430
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1c2cc(OC)ccc2n(c1C)C
• InChI: InChI=1S/C18H22N4O3/c1-11-17(15-8-14(25-4)5-6-16(15)22(11)2)18(23)19-9-12-7-13(10-24-3)21-20-12/h5-8H,9-10H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: HQNNNBPACVTWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.778821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3177586
• LogD (pH = 7.4): 1.317779
• Log P: 1.3177972
• 摩尔折射率: 96.8516 cm^3
• 极化性: 37.022095 Å^3
• 极化表面积: 81.17 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: 1.64
• LOG S: -3.1
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6