1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole

• ChemBase编号: 392751
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1nc(cn1Cc1cc(n[nH]1)C(C)(C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nnn(c1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H21N5O3/c1-18(2,3)16-7-12(19-21-16)8-23-9-13(20-22-23)11-5-14(24-4)17-15(6-11)25-10-26-17/h5-7,9H,8,10H2,1-4H3,(H,19,21)
• InChIKey: LPPSXTKAQCBJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazole
• 别名: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.486229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3975196
• LogD (pH = 7.4): 3.3984213
• Log P: 3.3984327
• 摩尔折射率: 106.7841 cm^3
• 极化性: 37.64935 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.19
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 5