3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 695297
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(c2n[nH]c3c2CCC3)nc(nn1c1cnccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1n[nH]c2c1CCC2)c1cccnc1
• InChI: InChI=1S/C17H18N6O/c1-4-13-14(5-1)20-21-15(13)17-19-16(11-6-8-24-10-11)22-23(17)12-3-2-7-18-9-12/h2-3,7,9,11H,1,4-6,8,10H2,(H,20,21)
• InChIKey: MCIWMIJOJGQAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(oxolan-3-yl)-1,2,4-triazol-1-yl)pyridine
• 别名: 3-[1-pyridin-3-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 14.990978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9795598
• LogD (pH = 7.4): 2.0565217
• Log P: 2.0576198
• 摩尔折射率: 101.3867 cm^3
• 极化性: 34.60845 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.68
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3