1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 677919
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C17H23N5O/c1-13(2)15-12-16(20(3)19-15)17(23)22-10-8-21(9-11-22)14-4-6-18-7-5-14/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: KSNPVAZXFQTHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(pyridin-4-yl)piperazine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53155464
• LogD (pH = 7.4): 0.67993695
• Log P: 1.514559
• 摩尔折射率: 101.8953 cm^3
• 极化性: 33.65659 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3