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

• ChemBase编号: 428901
• 分子式: C15H17Cl2N5O
• 平均质量: 354.23438
• 单一同位素质量: 353.08101555
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C15H17Cl2N5O/c16-12-1-2-14(18-9-12)20-5-7-21(8-6-20)15(23)3-4-22-11-13(17)10-19-22/h1-2,9-11H,3-8H2
• InChIKey: OSBSNYVGDZELHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0473993
• LogD (pH = 7.4): 2.0792036
• Log P: 2.0796256
• 摩尔折射率: 101.6758 cm^3
• 极化性: 34.2041 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4