2-[3-(oxolan-3-yl)-5-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 496391
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: C1(c2nc(nn2CC(=O)O)C2COCC2)(CC1)Cn1nccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1(CC1)Cn1cccn1)C1COCC1
• InChI: InChI=1S/C15H19N5O3/c21-12(22)8-20-14(17-13(18-20)11-2-7-23-9-11)15(3-4-15)10-19-6-1-5-16-19/h1,5-6,11H,2-4,7-10H2,(H,21,22)
• InChIKey: QYABGAKYJXWLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(oxolan-3-yl)-5-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(oxolan-3-yl)-5-[1-(pyrazol-1-ylmethyl)cyclopropyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5547833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1561507
• LogD (pH = 7.4): -2.5890992
• Log P: 0.6184697
• 摩尔折射率: 103.6559 cm^3
• 极化性: 30.697876 Å^3
• 极化表面积: 95.06 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: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -1.85
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6