2-[4-({8-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: 419418
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)Cc1c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CCc2c(C1)c1cc(Cl)ccc1[nH]2)C
• InChI: InChI=1S/C18H21ClN4O/c1-12-13(10-23(21-12)6-7-24)9-22-5-4-18-16(11-22)15-8-14(19)2-3-17(15)20-18/h2-3,8,10,20,24H,4-7,9,11H2,1H3
• InChIKey: UBBIINRBLDNBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({8-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-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methylpyrazol-1-yl]ethanol
• 别名: 2-{4-[(8-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: 15.255062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2076733
• LogD (pH = 7.4): 1.9186592
• Log P: 1.9422388
• 摩尔折射率: 108.1893 cm^3
• 极化性: 37.853832 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: 1.99
• LOG S: -2.41
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 4