methyl(2-phenylethyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 823297
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1n2c(cc1CN(CCc1ccccc1)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)CCc1ccccc1
• InChI: InChI=1S/C17H24N4/c1-20(11-8-15-6-3-2-4-7-15)14-16-12-17-13-18-9-5-10-21(17)19-16/h2-4,6-7,12,18H,5,8-11,13-14H2,1H3
• InChIKey: FAPAYTDDQRLKAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.282006
• LogD (pH = 7.4): 0.05377875
• Log P: 1.8038936
• 摩尔折射率: 98.3714 cm^3
• 极化性: 33.647675 Å^3
• 极化表面积: 33.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.6
• 极化表面积: 33.09 Å^2