1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase编号: 625001
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(c2ncc(cc2)Cl)CC1)C)C
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H22ClN5O/c1-12-13(2)20-21-15(12)4-6-17(24)23-9-7-22(8-10-23)16-5-3-14(18)11-19-16/h3,5,11H,4,6-10H2,1-2H3,(H,20,21)
• InChIKey: CLYHNNYHCUJDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• 别名: 1-(5-chloro-2-pyridinyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2736738
• LogD (pH = 7.4): 2.3056996
• Log P: 2.3061244
• 摩尔折射率: 96.5467 cm^3
• 极化性: 35.768425 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.64
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4