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

• ChemBase编号: 668978
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(c(nn(c1)C)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C17H27N7O/c1-13-14(10-22(4)19-13)11-23-6-5-7-24-16(12-23)8-15(20-24)9-18-17(25)21(2)3/h8,10H,5-7,9,11-12H2,1-4H3,(H,18,25)
• InChIKey: MXCBSDCMDITNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(1,3-dimethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1,3-dimethyl-1H-pyrazol-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: 14.592686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.347211
• LogD (pH = 7.4): -0.74037033
• Log P: -0.42546457
• 摩尔折射率: 120.2506 cm^3
• 极化性: 36.706066 Å^3
• 极化表面积: 71.22 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: 1
• Log P: -1.02
• LOG S: -2.16
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4