3-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole

• ChemBase编号: 722867
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1n[nH]cc1
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1)(C)C
• InChI: InChI=1S/C19H24N4/c1-19(2,3)18-17-15(14-6-4-5-7-16(14)21-17)9-11-23(18)12-13-8-10-20-22-13/h4-8,10,18,21H,9,11-12H2,1-3H3,(H,20,22)
• InChIKey: MSJCBMHSNXXUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole
• IUPAC传统名: 3-({1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole
• 别名: 1-tert-butyl-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.187804
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0485995
• LogD (pH = 7.4): 3.7430334
• Log P: 3.7654943
• 摩尔折射率: 94.4646 cm^3
• 极化性: 37.44379 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: 3.96
• LOG S: -3.23
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3