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

• ChemBase编号: 577035
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N5OS/c1-23-15-5-3-12(4-6-15)19-16(22)18-10-13-9-14-11-17-7-2-8-21(14)20-13/h3-6,9,17H,2,7-8,10-11H2,1H3,(H2,18,19,22)
• InChIKey: VXZKVJRPELGLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylsulfanyl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}urea
• IUPAC传统名: 1-[4-(methylsulfanyl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}urea
• 别名: N-[4-(methylthio)phenyl]-N'-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.590555
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5556422
• LogD (pH = 7.4): 0.07287378
• Log P: 1.3298937
• 摩尔折射率: 106.269 cm^3
• 极化性: 35.707825 Å^3
• 极化表面积: 70.98 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: 3
• Log P: 0.75
• LOG S: -2.26
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4