{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 843754
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1nc2c([nH]1)c(c(cc2)C)C)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C18H23N5/c1-11-7-8-15-18(12(11)2)20-17(19-15)10-23(3)9-16-13-5-4-6-14(13)21-22-16/h7-8H,4-6,9-10H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: KBAXREKMDKXXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.0742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2755804
• LogD (pH = 7.4): 3.0966818
• Log P: 3.1311698
• 摩尔折射率: 93.5555 cm^3
• 极化性: 36.281258 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: 2.77
• LOG S: -2.81
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4