{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 544626
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H21N5/c1-11-6-7-14-15(8-11)19-17(18-14)10-22(2)9-16-12-4-3-5-13(12)20-21-16/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: SILQWCQVOYCNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.750636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1234229
• LogD (pH = 7.4): 2.6554618
• Log P: 2.6693969
• 摩尔折射率: 88.5699 cm^3
• 极化性: 34.51674 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.41
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4