(5-{1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol

• ChemBase编号: 462286
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c(n(nc1C)CCC)C)Cn1nnc(c2oc(cc2)CO)c1
• Canonical SMILES: CCCn1nc(c(c1C)Cn1nnc(c1)c1ccc(o1)CO)C
• InChI: InChI=1S/C16H21N5O2/c1-4-7-21-12(3)14(11(2)18-21)8-20-9-15(17-19-20)16-6-5-13(10-22)23-16/h5-6,9,22H,4,7-8,10H2,1-3H3
• InChIKey: BPGDHFGGWAQPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,2,3-triazol-4-yl}furan-2-yl)methanol
• 别名: (5-{1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.6792145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6268953
• LogD (pH = 7.4): 1.6287745
• Log P: 1.6287987
• 摩尔折射率: 109.6967 cm^3
• 极化性: 33.68337 Å^3
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.53
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 6