2-(4-chloro-1H-pyrazol-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 735889
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1(C(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)C)ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)C(C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C17H22ClN5O/c1-12-8-16(9-13(2)20-12)21-4-6-22(7-5-21)17(24)14(3)23-11-15(18)10-19-23/h8-11,14H,4-7H2,1-3H3
• InChIKey: BKYBMNJMFAVXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[2-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43579972
• LogD (pH = 7.4): -0.13645856
• Log P: 1.4756153
• 摩尔折射率: 105.535 cm^3
• 极化性: 35.794704 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: 2.25
• LOG S: -3.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3