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

• ChemBase编号: 402100
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H26N4/c1-20(2,3)19-18-16(15-7-5-6-8-17(15)22-18)9-10-24(19)13-14-11-21-23(4)12-14/h5-8,11-12,19,22H,9-10,13H2,1-4H3
• InChIKey: KWVVGANLELXMRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.363392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3795807
• LogD (pH = 7.4): 3.6846933
• Log P: 3.8076985
• 摩尔折射率: 110.2028 cm^3
• 极化性: 39.205173 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.95
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3