{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 611278
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nn3c(c2)CNCCC3)C)ccc1
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N6/c1-16-10-17(2)27(23-16)20-7-4-6-18(11-20)14-25(3)15-19-12-21-13-22-8-5-9-26(21)24-19/h4,6-7,10-12,22H,5,8-9,13-15H2,1-3H3
• InChIKey: BOVCPYMMOZPSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6384163
• LogD (pH = 7.4): 0.46805903
• Log P: 1.9319824
• 摩尔折射率: 121.7193 cm^3
• 极化性: 42.478935 Å^3
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.68
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5