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

• ChemBase编号: 416377
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C20H31N5O2/c1-15(19-7-6-16(2)27-19)8-11-24-9-5-10-25-18(14-24)12-17(22-25)13-21-20(26)23(3)4/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,21,26)
• InChIKey: PREWVODVXWQSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[3-(5-methylfuran-2-yl)butyl]-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-(5-methylfuran-2-yl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[3-(5-methyl-2-furyl)butyl]-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: 14.850283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3539256
• LogD (pH = 7.4): 0.41867426
• Log P: 1.2174084
• 摩尔折射率: 118.2779 cm^3
• 极化性: 40.446644 Å^3
• 极化表面积: 66.54 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: 1.64
• LOG S: -3.32
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6