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

• ChemBase编号: 786619
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H36N6O/c1-16(2)25-10-6-17(7-11-25)14-24-8-5-9-26-19(15-24)12-18(22-26)13-21-20(27)23(3)4/h12,16-17H,5-11,13-15H2,1-4H3,(H,21,27)
• InChIKey: GLLOXPNNXWQZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• IUPAC传统名: 1-({5-[(1-isopropylpiperidin-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1-isopropylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.96355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.119154
• LogD (pH = 7.4): -2.317673
• Log P: 0.5516219
• 摩尔折射率: 121.5796 cm^3
• 极化性: 42.29613 Å^3
• 极化表面积: 56.64 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.72
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5