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

• ChemBase编号: 664280
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(nn(c1CC1Cc2c(C1)cccc2)CC(=O)O)C1COCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1Cc2c(C1)cccc2)C1COCC1
• InChI: InChI=1S/C18H21N3O3/c22-17(23)10-21-16(19-18(20-21)15-5-6-24-11-15)9-12-7-13-3-1-2-4-14(13)8-12/h1-4,12,15H,5-11H2,(H,22,23)
• InChIKey: KYSKNETWTCHXRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8272173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8112113
• LogD (pH = 7.4): -0.7804071
• Log P: 2.3567052
• 摩尔折射率: 100.3914 cm^3
• 极化性: 33.7277 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.72
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5