[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 745640
• 分子式: C15H18ClN5
• 平均质量: 303.78992
• 单一同位素质量: 303.12507328
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H18ClN5/c1-10-7-17-14(18-10)9-20(2)8-12-15-11(16)5-4-6-13(15)21(3)19-12/h4-7H,8-9H2,1-3H3,(H,17,18)
• InChIKey: VMTGZJJHBUDJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0742638
• LogD (pH = 7.4): 1.8303412
• Log P: 1.8574368
• 摩尔折射率: 95.6003 cm^3
• 极化性: 33.498657 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.47
• LOG S: -2.52
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4