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

• ChemBase编号: 739138
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(c2c(o1)cccc2)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-15-18-7-4-5-8-19(18)28-20(15)14-25-9-6-10-26-17(13-25)11-16(23-26)12-22-21(27)24(2)3/h4-5,7-8,11H,6,9-10,12-14H2,1-3H3,(H,22,27)
• InChIKey: HAWJCVSKJQABGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(3-methyl-1-benzofuran-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-[(3-methyl-1-benzofuran-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-[(3-methyl-1-benzofuran-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: 14.6964245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7069254
• LogD (pH = 7.4): 1.0323277
• Log P: 1.6078511
• 摩尔折射率: 120.5155 cm^3
• 极化性: 42.496185 Å^3
• 极化表面积: 66.54 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: 1.48
• LOG S: -3.25
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4