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

• ChemBase编号: 586424
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(c(nn(c1)CCC)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C19H31N7O/c1-5-7-25-13-16(15(2)21-25)12-24-8-6-9-26-18(14-24)10-17(22-26)11-20-19(27)23(3)4/h10,13H,5-9,11-12,14H2,1-4H3,(H,20,27)
• InChIKey: MDZJBIYRXVZFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)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-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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: 14.591409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4105216
• LogD (pH = 7.4): 0.1686288
• Log P: 0.45386577
• 摩尔折射率: 129.5232 cm^3
• 极化性: 40.380608 Å^3
• 极化表面积: 71.22 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 6