2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 778334
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)17-10-18(22-21-17)16-6-8-24(9-7-16)19(27)11-25-14(4)20(15(5)26)13(3)23-25/h10,12,16H,6-9,11H2,1-5H3,(H,21,22)
• InChIKey: SNXOGJNTCTYOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-(1-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.635433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1990746
• LogD (pH = 7.4): 1.200374
• Log P: 1.2003906
• 摩尔折射率: 117.026 cm^3
• 极化性: 39.63416 Å^3
• 极化表面积: 83.88 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.12
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5