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

• ChemBase编号: 719839
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)Cn1ncc2c1cccc2
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1ncc2c1cccc2)C1COCC1
• InChI: InChI=1S/C16H17N5O3/c22-15(23)9-21-14(18-16(19-21)12-5-6-24-10-12)8-20-13-4-2-1-3-11(13)7-17-20/h1-4,7,12H,5-6,8-10H2,(H,22,23)
• InChIKey: NMJKMDYIYSUAQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 108.0109 cm^3
• 极化性: 33.39174 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.5912087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8435321
• LogD (pH = 7.4): -2.317316
• Log P: 0.9440641

Provided by Chembridge

• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.9