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

• ChemBase编号: 736440
• 分子式: C19H23FN4
• 平均质量: 326.4111232
• 单一同位素质量: 326.19067498
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)CN1CCc2c(C1)c1cc(F)ccc1[nH]2)C
• InChI: InChI=1S/C19H23FN4/c1-3-7-24-11-14(13(2)22-24)10-23-8-6-19-17(12-23)16-9-15(20)4-5-18(16)21-19/h4-5,9,11,21H,3,6-8,10,12H2,1-2H3
• InChIKey: SQEUGPPTOUYCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methyl-1-propylpyrazole
• 别名: 8-fluoro-2-[(3-methyl-1-propyl-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: 15.985667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1333528
• LogD (pH = 7.4): 3.0122733
• Log P: 3.0503283
• 摩尔折射率: 106.5812 cm^3
• 极化性: 36.867733 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.16
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4