5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-pyrazole

• ChemBase编号: 619915
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1n(ncc1)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H18N4O2/c1-20-16(5-7-18-20)17(22)21-8-6-15-13(10-21)12-9-11(23-2)3-4-14(12)19-15/h3-5,7,9,19H,6,8,10H2,1-2H3
• InChIKey: QDJXRKUYPXCZRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.842728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0158366
• LogD (pH = 7.4): 1.0158513
• Log P: 1.0158514
• 摩尔折射率: 99.1705 cm^3
• 极化性: 33.83799 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.21
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 1