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

• ChemBase编号: 689614
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: n1n2c(cc1CN(Cc1cc(SC)ccc1)C)CNCCC2
• Canonical SMILES: CSc1cccc(c1)CN(Cc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H24N4S/c1-20(12-14-5-3-6-17(9-14)22-2)13-15-10-16-11-18-7-4-8-21(16)19-15/h3,5-6,9-10,18H,4,7-8,11-13H2,1-2H3
• InChIKey: HWDLZJAMORUEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(methylsulfanyl)phenyl]methyl}){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: methyl({[3-(methylsulfanyl)phenyl]methyl}){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-1-[3-(methylthio)phenyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0943747
• LogD (pH = 7.4): 0.7807321
• Log P: 2.1434495
• 摩尔折射率: 106.3753 cm^3
• 极化性: 36.756893 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.05
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5