1-phenyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 547448
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: n1n(cc(n1)CN1Cc2c(c3c([nH]2)cccc3)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N5/c1-2-6-16(7-3-1)25-13-15(22-23-25)12-24-11-10-18-17-8-4-5-9-19(17)21-20(18)14-24/h1-9,13,21H,10-12,14H2
• InChIKey: ITWKMNNEXOVUKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.447886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3565137
• LogD (pH = 7.4): 3.4823172
• Log P: 3.484182
• 摩尔折射率: 99.6834 cm^3
• 极化性: 39.481373 Å^3
• 极化表面积: 49.74 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: 3.01
• LOG S: -3.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3