[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 641067
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc2c([nH]1)c(c(cc2)C)C)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1[nH]c2c(n1)ccc(c2C)C)C
• InChI: InChI=1S/C20H29N5/c1-12(2)25(10-17-15(5)23-24(7)16(17)6)11-19-21-18-9-8-13(3)14(4)20(18)22-19/h8-9,12H,10-11H2,1-7H3,(H,21,22)
• InChIKey: XPBXTQNFYUBICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl](isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 12.073817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9072609
• LogD (pH = 7.4): 3.3567417
• Log P: 3.5575576
• 摩尔折射率: 115.3452 cm^3
• 极化性: 40.62677 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: 3.51
• LOG S: -3.66
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5