1-(3-{[(3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}phenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 504095
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@H]3[C@H](N(Cc4nc[nH]c4)CC3)C2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN1C[C@@H]2[C@H](C1)CCN2Cc1nc[nH]c1)C
• InChI: InChI=1S/C22H28N6/c1-16-8-17(2)28(25-16)21-5-3-4-18(9-21)11-26-12-19-6-7-27(22(19)14-26)13-20-10-23-15-24-20/h3-5,8-10,15,19,22H,6-7,11-14H2,1-2H3,(H,23,24)/t19-,22+/m0/s1
• InChIKey: ZQNSRPGHHIAYST-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(3-{[(3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}phenyl)-3,5-dimethylpyrazole
• 别名: (3aS,6aS)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-(1H-imidazol-4-ylmethyl)octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 12.90858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7969795
• LogD (pH = 7.4): 0.15110233
• Log P: 1.9915047
• 摩尔折射率: 113.0193 cm^3
• 极化性: 43.6811 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.06
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5