4-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 831056
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1c(n[nH]c1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H18N4O3/c1-24-11-2-3-14-12(6-11)13-9-21(5-4-15(13)19-14)8-10-7-18-20-16(10)17(22)23/h2-3,6-7,19H,4-5,8-9H2,1H3,(H,18,20)(H,22,23)
• InChIKey: KCCPEJRHLBLVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7971883
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0224053
• LogD (pH = 7.4): -1.6103117
• Log P: -1.0025643
• 摩尔折射率: 90.6321 cm^3
• 极化性: 34.86542 Å^3
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.36
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4