[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 834737
• 分子式: C15H24ClN5
• 平均质量: 309.83756
• 单一同位素质量: 309.17202347
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H24ClN5/c1-10-8-12(3)21(18-10)9-11(2)17-6-7-20-14(5)15(16)13(4)19-20/h8,11,17H,6-7,9H2,1-5H3
• InChIKey: JFJAMPNJKYCLNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1617545
• LogD (pH = 7.4): 0.17163597
• Log P: 1.9487661
• 摩尔折射率: 109.3842 cm^3
• 极化性: 33.065434 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.75
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6