3-(2-{1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 502253
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(ncn1)CCc1n[nH]c2c1CCCC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H23N5O/c1-25-15-8-6-14(7-9-15)12-24-19(20-13-21-24)11-10-18-16-4-2-3-5-17(16)22-23-18/h6-9,13H,2-5,10-12H2,1H3,(H,22,23)
• InChIKey: DTBJCISTACQKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(2-{2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}ethyl)-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{2-[1-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 16.190594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0751328
• LogD (pH = 7.4): 3.0777755
• Log P: 3.077809
• 摩尔折射率: 109.7522 cm^3
• 极化性: 36.531563 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.27
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6