[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amine

• ChemBase编号: 582995
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNCc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(n(n1)CC1(CNCc2[nH]c3c(n2)ccc(c3C)C)CC1)C
• InChI: InChI=1S/C20H27N5/c1-13-5-6-17-19(16(13)4)23-18(22-17)10-21-11-20(7-8-20)12-25-15(3)9-14(2)24-25/h5-6,9,21H,7-8,10-12H2,1-4H3,(H,22,23)
• InChIKey: DVECISVYWGQFGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3615193
• LogD (pH = 7.4): 2.0688837
• Log P: 3.0462835
• 摩尔折射率: 112.182 cm^3
• 极化性: 39.89247 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: 3.45
• LOG S: -3.6
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6