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

• ChemBase编号: 766877
• 分子式: C16H29N5OS
• 平均质量: 339.49936
• 单一同位素质量: 339.20928157
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C16H29N5OS/c1-13(23-4)6-9-20-7-5-8-21-15(12-20)10-14(18-21)11-17-16(22)19(2)3/h10,13H,5-9,11-12H2,1-4H3,(H,17,22)
• InChIKey: NBZHMWOYBFUFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[3-(methylsulfanyl)butyl]-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-[3-(methylsulfanyl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[3-(methylthio)butyl]-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: 14.915804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1276238
• LogD (pH = 7.4): -0.35735267
• Log P: 0.61186546
• 摩尔折射率: 108.4484 cm^3
• 极化性: 37.19666 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.63
• LOG S: -2.21
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6