1-(6-chloropyridazin-3-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 771747
• 分子式: C17H25ClN6
• 平均质量: 348.8736
• 单一同位素质量: 348.18292251
• SMILES: n1(nc(cc1C)C)CC(NC1CCN(c2nnc(cc2)Cl)CC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H25ClN6/c1-12-10-14(3)24(22-12)11-13(2)19-15-6-8-23(9-7-15)17-5-4-16(18)20-21-17/h4-5,10,13,15,19H,6-9,11H2,1-3H3
• InChIKey: SZTKUGFKALKADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloropyridazin-3-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-(6-chloropyridazin-3-yl)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-(6-chloropyridazin-3-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2925987
• LogD (pH = 7.4): -0.52043885
• Log P: 1.9233723
• 摩尔折射率: 111.6814 cm^3
• 极化性: 37.007145 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.68
• LOG S: -2.17
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5