[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine

• ChemBase编号: 428880
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1occc1)C(C(C)C)C
• Canonical SMILES: CCc1nn(c(c1CN(C(C(C)C)C)Cc1ccco1)Cl)C
• InChI: InChI=1S/C17H26ClN3O/c1-6-16-15(17(18)20(5)19-16)11-21(13(4)12(2)3)10-14-8-7-9-22-14/h7-9,12-13H,6,10-11H2,1-5H3
• InChIKey: RISZBFKQXCQDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-furylmethyl)-3-methylbutan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8971957
• LogD (pH = 7.4): 3.5548968
• Log P: 3.9390619
• 摩尔折射率: 102.6949 cm^3
• 极化性: 35.273964 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.38
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7