1-(2,6-dimethylpyridin-4-yl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase编号: 335270
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)23-12-16(11-19-23)18(24)22-7-5-21(6-8-22)17-9-14(3)20-15(4)10-17/h9-13H,5-8H2,1-4H3
• InChIKey: YYEUUORQUQTPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(1-isopropylpyrazole-4-carbonyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6556266
• LogD (pH = 7.4): -0.356284
• Log P: 1.2557889
• 摩尔折射率: 106.5753 cm^3
• 极化性: 35.422268 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: 0.82
• LOG S: -2.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3