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

• ChemBase编号: 512239
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(c2ncc(cc2)Cl)CC1)C
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C17H23ClN6O/c1-12(11-24-14(3)20-13(2)21-24)17(25)23-8-6-22(7-9-23)16-5-4-15(18)10-19-16/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: UZJDIZMRLPARFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0709217
• LogD (pH = 7.4): 2.1040056
• Log P: 2.1044438
• 摩尔折射率: 109.6847 cm^3
• 极化性: 36.74824 Å^3
• 极化表面积: 67.15 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: 1.07
• LOG S: -2.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4