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

• ChemBase编号: 398218
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H24N4O/c1-12-19-17(21-20-12)15-5-4-8-22(15)11-13-6-7-16-14(9-13)10-18(2,3)23-16/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: DZZDGLXVYDOSRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7510836
• LogD (pH = 7.4): 2.8105862
• Log P: 2.7535243
• 摩尔折射率: 92.1423 cm^3
• 极化性: 34.8435 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.27
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3