1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole

• ChemBase编号: 767399
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2nnn(c2)C(c2cc3c(OCCCO3)cc2)C)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1nnn(c1)C(c1ccc2c(c1)OCCCO2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-4-8-24-12-17(14(2)22-24)18-13-25(23-21-18)15(3)16-6-7-19-20(11-16)27-10-5-9-26-19/h4,6-7,11-13,15H,1,5,8-10H2,2-3H3
• InChIKey: YVOJHKALKNYAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazole
• 别名: 4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0576777
• LogD (pH = 7.4): 3.057923
• Log P: 3.0579262
• 摩尔折射率: 125.5944 cm^3
• 极化性: 40.41679 Å^3
• 极化表面积: 66.99 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: 0
• Log P: 2.99
• LOG S: -4.42
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5