1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 730940
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n[nH]c2c1CCCCC2)Cn1nnc(c1)C1COCC1
• Canonical SMILES: C1CCc2c(CC1)[nH]nc2Cn1nnc(c1)C1CCOC1
• InChI: InChI=1S/C15H21N5O/c1-2-4-12-13(5-3-1)16-17-15(12)9-20-8-14(18-19-20)11-6-7-21-10-11/h8,11H,1-7,9-10H2,(H,16,17)
• InChIKey: DXOJMLDCCUQMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(oxolan-3-yl)-1,2,3-triazole
• 别名: 3-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.962307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0544682
• LogD (pH = 7.4): 2.0549839
• Log P: 2.0549903
• 摩尔折射率: 91.7981 cm^3
• 极化性: 30.017471 Å^3
• 极化表面积: 68.62 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: 1.44
• LOG S: -2.53
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3