2-{5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 629852
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2n(nc(c3nc4c([nH]3)cccc4)c2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H21N5O/c29-23(18-13-17(18)15-6-2-1-3-7-15)27-10-11-28-16(14-27)12-21(26-28)22-24-19-8-4-5-9-20(19)25-22/h1-9,12,17-18H,10-11,13-14H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: JHGXFOSWSFTCFP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.216124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.201855
• LogD (pH = 7.4): 3.2146168
• Log P: 3.2153711
• 摩尔折射率: 131.3667 cm^3
• 极化性: 43.990166 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3