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

• ChemBase编号: 730512
• 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)N(C)C)CCCN(C2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5OS/c1-22(2)19(25)20-12-16-11-17-14-23(9-4-10-24(17)21-16)13-15-5-7-18(26-3)8-6-15/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,20,25)
• InChIKey: WHLLQXANXBOXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• IUPAC传统名: 3,3-dimethyl-1-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• 别名: N,N-dimethyl-N'-({5-[4-(methylthio)benzyl]-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: 14.878055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3405459
• LogD (pH = 7.4): 1.2937212
• Log P: 1.6435224
• 摩尔折射率: 119.5146 cm^3
• 极化性: 41.239822 Å^3
• 极化表面积: 53.4 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: 1.06
• LOG S: -2.83
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5