1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 864675
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H22N6O3/c1-2-23-16(19-13-20-23)12-22-9-6-18(7-10-22,17(25)26)24-8-5-14(21-24)15-4-3-11-27-15/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H,25,26)
• InChIKey: GIDFICIHEROFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5310428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5204345
• LogD (pH = 7.4): -1.9149011
• Log P: -1.5215596
• 摩尔折射率: 120.4577 cm^3
• 极化性: 38.31186 Å^3
• 极化表面积: 102.21 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: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.29
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 6