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

• ChemBase编号: 551123
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(c2n[nH]c3c2CCC3)nc(nn1CC(=O)O)C1CCOCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1n[nH]c2c1CCC2)C1CCOCC1
• InChI: InChI=1S/C15H19N5O3/c21-12(22)8-20-15(13-10-2-1-3-11(10)17-18-13)16-14(19-20)9-4-6-23-7-5-9/h9H,1-8H2,(H,17,18)(H,21,22)
• InChIKey: PIWGACRGRDZKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(oxan-4-yl)-1,2,4-triazol-1-yl)acetic acid
• 别名: [5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8178706
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24602024
• LogD (pH = 7.4): -1.845352
• Log P: 1.4408076
• 摩尔折射率: 104.9249 cm^3
• 极化性: 31.352509 Å^3
• 极化表面积: 105.92 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: 2
• Log P: 0.65
• LOG S: -1.67
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 4