3-ethyl-4-methyl-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazole

• ChemBase编号: 723472
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1c(c(n[nH]1)CC)C
• Canonical SMILES: CCc1n[nH]c(c1C)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H22N4/c1-3-15-12(2)18(21-20-15)11-22-9-8-17-14(10-22)13-6-4-5-7-16(13)19-17/h4-7,19H,3,8-11H2,1-2H3,(H,20,21)
• InChIKey: AJDPPOJHVOVRSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.576799
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9238276
• LogD (pH = 7.4): 2.9771733
• Log P: 3.0385783
• 摩尔折射率: 91.4218 cm^3
• 极化性: 35.430492 Å^3
• 极化表面积: 47.71 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: 2
• Log P: 3.08
• LOG S: -3.62
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 2