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

• ChemBase编号: 647805
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1n2c(cc1CN(Cc1nc(cs1)c1ccccc1)C)CNCCC2
• Canonical SMILES: CN(Cc1scc(n1)c1ccccc1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5S/c1-23(12-16-10-17-11-20-8-5-9-24(17)22-16)13-19-21-18(14-25-19)15-6-3-2-4-7-15/h2-4,6-7,10,14,20H,5,8-9,11-13H2,1H3
• InChIKey: NBIODSUCIDOGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-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): -0.9690986
• LogD (pH = 7.4): 1.0157833
• Log P: 2.2802672
• 摩尔折射率: 112.916 cm^3
• 极化性: 40.597485 Å^3
• 极化表面积: 45.98 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: 2.41
• LOG S: -2.83
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5