4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 698970
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1nc(cn1Cc1n[nH]c(c1)COC)c1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: COCc1[nH]nc(c1)Cn1nnc(c1)c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H21N5O2/c1-18(2)8-13-6-12(4-5-17(13)25-18)16-10-23(22-21-16)9-14-7-15(11-24-3)20-19-14/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: NQFIWMZIEBJPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,2,3-triazole
• 别名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.011945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5384128
• LogD (pH = 7.4): 2.5385792
• Log P: 2.5385816
• 摩尔折射率: 106.1348 cm^3
• 极化性: 36.974255 Å^3
• 极化表面积: 77.85 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.25
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5