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

• ChemBase编号: 597131
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H25N5O/c1-14(2)23-12-16(11-20-23)18(24)22-9-7-21(8-10-22)13-17-15(3)5-4-6-19-17/h4-6,11-12,14H,7-10,13H2,1-3H3
• InChIKey: CGIBWUCCNUGKET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0054648
• LogD (pH = 7.4): 1.4125646
• Log P: 1.4212948
• 摩尔折射率: 106.0254 cm^3
• 极化性: 35.88285 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -1.68
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4