[(3-tert-butyl-1H-pyrazol-5-yl)methyl][(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 375255
• 分子式: C15H24ClN5
• 平均质量: 309.83756
• 单一同位素质量: 309.17202347
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H24ClN5/c1-10-12(14(16)21(6)19-10)9-20(5)8-11-7-13(18-17-11)15(2,3)4/h7H,8-9H2,1-6H3,(H,17,18)
• InChIKey: DJMVVOOXISVPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl][(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl][(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1840014
• LogD (pH = 7.4): 2.661266
• Log P: 2.672493
• 摩尔折射率: 99.3729 cm^3
• 极化性: 33.299908 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.76
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5