3-(4-chloro-1H-pyrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 367392
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H22ClN5O/c1-14-3-2-5-19-16(14)13-21-7-9-22(10-8-21)17(24)4-6-23-12-15(18)11-20-23/h2-3,5,11-12H,4,6-10,13H2,1H3
• InChIKey: OCEWJKXZKVSXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-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): 0.737681
• LogD (pH = 7.4): 1.2946202
• Log P: 1.3093697
• 摩尔折射率: 105.1906 cm^3
• 极化性: 36.247925 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.33
• LOG S: -1.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5