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

• ChemBase编号: 533708
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC1CNCCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CC1CCCNC1
• InChI: InChI=1S/C17H30N6O/c1-21(2)17(24)19-11-15-9-16-13-22(7-4-8-23(16)20-15)12-14-5-3-6-18-10-14/h9,14,18H,3-8,10-13H2,1-2H3,(H,19,24)
• InChIKey: JXRSAMPTCPKXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{[5-(piperidin-3-ylmethyl)-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-(piperidin-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• 别名: N,N-dimethyl-N'-{[5-(piperidin-3-ylmethyl)-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: 14.970988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9524665
• LogD (pH = 7.4): -3.4511428
• Log P: -0.5632523
• 摩尔折射率: 107.0187 cm^3
• 极化性: 36.775364 Å^3
• 极化表面积: 65.43 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.61
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 4