7-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 508528
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1C[C@@H]2[C@H](C1)CNC2)c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-13-7-18-21-17(14-5-3-2-4-6-14)8-19(24(18)22-13)23-11-15-9-20-10-16(15)12-23/h2-8,15-16,20H,9-12H2,1H3/t15-,16+
• InChIKey: JRWTVYFYCNFFKM-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 7-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
• 别名: 7-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0359879
• LogD (pH = 7.4): -0.912228
• Log P: 2.2045283
• 摩尔折射率: 105.126 cm^3
• 极化性: 37.384056 Å^3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.4
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2