3-(5-chloro-1-methyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole

• ChemBase编号: 451295
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCc2c(C1)c1ccccc1[nH]2)Cl)C
• InChI: InChI=1S/C20H20ClN5O/c1-12-9-18(24-27-12)19-15(20(21)25(2)23-19)11-26-8-7-17-14(10-26)13-5-3-4-6-16(13)22-17/h3-6,9,22H,7-8,10-11H2,1-2H3
• InChIKey: GMXFGJCJBXONTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-1-methyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(5-chloro-1-methyl-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazol-3-yl)-5-methyl-1,2-oxazole
• 别名: 2-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.916148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3780713
• LogD (pH = 7.4): 3.1692684
• Log P: 3.199014
• 摩尔折射率: 118.2905 cm^3
• 极化性: 42.394093 Å^3
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.94
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 3