[(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine

• ChemBase编号: 716374
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC
• Canonical SMILES: CCN(Cc1n[nH]c(c1)C(C)(C)C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H29N5/c1-6-25(13-15-12-18(24-23-15)20(3,4)5)10-9-19-21-16-8-7-14(2)11-17(16)22-19/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,21,22)(H,23,24)
• InChIKey: DBSQESGKENXNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-ethyl-2-(5-methyl-1H-benzimidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.678024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4063729
• LogD (pH = 7.4): 3.495562
• Log P: 3.9564958
• 摩尔折射率: 103.6486 cm^3
• 极化性: 40.792484 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.99
• LOG S: -4.07
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7