3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(propan-2-yl)pyridazine

• ChemBase编号: 772582
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(C2CN(c3nnc(cc3)C(C)C)CCC2)c(cn[nH]1)CC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)c1ccc(nn1)C(C)C
• InChI: InChI=1S/C17H25N5/c1-4-13-10-18-21-17(13)14-6-5-9-22(11-14)16-8-7-15(12(2)3)19-20-16/h7-8,10,12,14H,4-6,9,11H2,1-3H3,(H,18,21)
• InChIKey: AESKDDWGRMSVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(propan-2-yl)pyridazine
• IUPAC传统名: 3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-isopropylpyridazine
• 别名: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-isopropylpyridazine

理论计算性质

JChem

• Acid pKa: 15.422234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.251315
• LogD (pH = 7.4): 3.2699223
• Log P: 3.2701645
• 摩尔折射率: 92.2703 cm^3
• 极化性: 33.534325 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.82
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4