1-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea

• ChemBase编号: 577455
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H31N5O/c1-20(2)15-6-5-14(18(20)9-15)12-24-7-8-25-17(13-24)10-16(22-25)11-21-19(26)23(3)4/h5,10,15,18H,6-9,11-13H2,1-4H3,(H,21,26)/t15-,18-/m0/s1
• InChIKey: ZCBOYWGPQDUBAL-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• IUPAC传统名: 1-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• 别名: N'-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.7786255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.383277
• LogD (pH = 7.4): 1.0766191
• Log P: 1.2703397
• 摩尔折射率: 115.5134 cm^3
• 极化性: 39.799133 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4