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

• ChemBase编号: 864523
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N7O/c1-24(2)20(28)21-12-15-11-16-13-26(9-6-10-27(16)23-15)14-19-22-17-7-4-5-8-18(17)25(19)3/h4-5,7-8,11H,6,9-10,12-14H2,1-3H3,(H,21,28)
• InChIKey: OVYMYOFHEYOTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(1-methyl-1H-1,3-benzodiazol-2-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-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(1-methyl-1H-benzimidazol-2-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: 14.836034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5253026
• LogD (pH = 7.4): 0.5367832
• Log P: 0.5984059
• 摩尔折射率: 119.8899 cm^3
• 极化性: 42.433754 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: 1.17
• LOG S: -2.98
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4