[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][4-(1H-pyrazol-1-yl)butan-2-yl]amine

• ChemBase编号: 488726
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(CCn1nccc1)C
• Canonical SMILES: CC(NCc1[nH]c2c(n1)cc(c(c2)C)C)CCn1cccn1
• InChI: InChI=1S/C17H23N5/c1-12-9-15-16(10-13(12)2)21-17(20-15)11-18-14(3)5-8-22-7-4-6-19-22/h4,6-7,9-10,14,18H,5,8,11H2,1-3H3,(H,20,21)
• InChIKey: FYYFVRMXMHWXGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13492003
• LogD (pH = 7.4): 1.5506072
• Log P: 2.6239777
• 摩尔折射率: 99.9025 cm^3
• 极化性: 35.255875 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.74
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6