1-[(2-methoxy-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}phenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 577198
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H23N5O/c1-28-22-7-6-16(10-17(22)12-27-15-23-14-24-27)11-26-9-8-21-19(13-26)18-4-2-3-5-20(18)25-21/h2-7,10,14-15,25H,8-9,11-13H2,1H3
• InChIKey: KRTRSQPCOCTSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}phenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-methoxy-5-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}phenyl)methyl]-1,2,4-triazole
• 别名: 2-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

Provided by Chembridge

• Log P: 2.23
• LOG S: -2.82
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 122.7506 cm^3
• 极化性: 43.022167 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.916148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1745363
• LogD (pH = 7.4): 2.6018434
• Log P: 2.777208