[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 766814
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1(nc(cc1C)C)CC(NCc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H25N5/c1-11-6-16-17(7-12(11)2)21-18(20-16)9-19-14(4)10-23-15(5)8-13(3)22-23/h6-8,14,19H,9-10H2,1-5H3,(H,20,21)
• InChIKey: VNZKDLWMTUFTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 11.965316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7262241
• LogD (pH = 7.4): 2.4101985
• Log P: 2.8949494
• 摩尔折射率: 104.7783 cm^3
• 极化性: 36.937332 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 3.07
• LOG S: -3.08
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5