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

• ChemBase编号: 679626
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(SC)ccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C19H27N5OS/c1-3-8-23-9-5-10-24-17(14-23)11-16(22-24)13-20-19(25)21-15-6-4-7-18(12-15)26-2/h4,6-7,11-12H,3,5,8-10,13-14H2,1-2H3,(H2,20,21,25)
• InChIKey: JCWPLRRZFBUIKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.313709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3398327
• LogD (pH = 7.4): 1.397736
• Log P: 2.592272
• 摩尔折射率: 120.8363 cm^3
• 极化性: 41.231003 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6