5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-(furan-2-yl)pyrimidine

• ChemBase编号: 735064
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(nnn(c1)CC1c2c(CCO1)cccc2)c1cnc(nc1)c1occc1
• Canonical SMILES: C1Cc2ccccc2C(O1)Cn1nnc(c1)c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H17N5O2/c1-2-5-16-14(4-1)7-9-27-19(16)13-25-12-17(23-24-25)15-10-21-20(22-11-15)18-6-3-8-26-18/h1-6,8,10-12,19H,7,9,13H2
• InChIKey: LBYOCHBZDCDAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-(furan-2-yl)pyrimidine
• IUPAC传统名: 5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,2,3-triazol-4-yl]-2-(furan-2-yl)pyrimidine
• 别名: 5-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-(2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0364656
• LogD (pH = 7.4): 3.0364666
• Log P: 3.0364666
• 摩尔折射率: 121.1848 cm^3
• 极化性: 39.34949 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.66
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4