4-[3-(furan-2-yl)phenyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 542212
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: n1nc(cn1Cc1n[nH]c(c1)C)c1cc(c2occc2)ccc1
• Canonical SMILES: Cc1[nH]nc(c1)Cn1nnc(c1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C17H15N5O/c1-12-8-15(19-18-12)10-22-11-16(20-21-22)13-4-2-5-14(9-13)17-6-3-7-23-17/h2-9,11H,10H2,1H3,(H,18,19)
• InChIKey: XSMOINLUWLQLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)phenyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-(furan-2-yl)phenyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole
• 别名: 4-[3-(2-furyl)phenyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.99817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.069759
• LogD (pH = 7.4): 3.0704591
• Log P: 3.070468
• 摩尔折射率: 98.5372 cm^3
• 极化性: 34.97568 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.04
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4