5-chloro-3-ethyl-4-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methyl-1H-pyrazole

• ChemBase编号: 356715
• 分子式: C18H20ClFN4
• 平均质量: 346.8296032
• 单一同位素质量: 346.13605256
• SMILES: c1(c(n(nc1CC)C)Cl)CN1Cc2c([nH]c3c2cc(cc3)F)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCc2c(C1)c1cc(F)ccc1[nH]2)Cl)C
• InChI: InChI=1S/C18H20ClFN4/c1-3-15-14(18(19)23(2)22-15)10-24-7-6-17-13(9-24)12-8-11(20)4-5-16(12)21-17/h4-5,8,21H,3,6-7,9-10H2,1-2H3
• InChIKey: WEBGAVGBLIYXMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.985667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7545545
• LogD (pH = 7.4): 3.1812322
• Log P: 3.1905892
• 摩尔折射率: 106.7414 cm^3
• 极化性: 36.92674 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.62
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3