4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 679004
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H19N5O3/c1-13-4-5-16(20-19-13)22-10-7-18(8-11-22,17(24)25)23-9-6-14(21-23)15-3-2-12-26-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: QQPIWXVVTRWGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.827622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07163698
• LogD (pH = 7.4): -1.5315214
• Log P: 0.7815009
• 摩尔折射率: 106.8019 cm^3
• 极化性: 36.52989 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.53
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4