2-[4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 567960
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl)C
• InChI: InChI=1S/C18H21ClN4O/c1-12-13(10-23(21-12)7-8-24)9-22-6-5-17-15(11-22)14-3-2-4-16(19)18(14)20-17/h2-4,10,20,24H,5-9,11H2,1H3
• InChIKey: AACKGKBJTRJIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methylpyrazol-1-yl]ethanol
• 别名: 2-{4-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 14.720444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1692187
• LogD (pH = 7.4): 1.9160581
• Log P: 1.9422388
• 摩尔折射率: 108.1893 cm^3
• 极化性: 37.8727 Å^3
• 极化表面积: 57.08 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.68
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 4