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

• ChemBase编号: 413318
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2c(nn(c2)C)C)CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1)C
• InChI: InChI=1S/C19H23N5O3/c1-14-15(12-22(2)20-14)13-23-9-6-19(7-10-23,18(25)26)24-8-5-16(21-24)17-4-3-11-27-17/h3-5,8,11-12H,6-7,9-10,13H2,1-2H3,(H,25,26)
• InChIKey: VDTFLVURNAMYFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6859272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2214758
• LogD (pH = 7.4): -1.2368509
• Log P: -1.2182964
• 摩尔折射率: 121.7995 cm^3
• 极化性: 39.09394 Å^3
• 极化表面积: 89.32 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.27
• 极化表面积: 89.32 Å^2
• 可自由旋转的化学键: 5