1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 696456
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(CN(C2)C(=O)COCc2nc3c([nH]2)cc(cc3)C)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)COCc1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H21N5O3/c1-12-2-3-14-15(6-12)21-17(20-14)10-26-11-18(25)22-8-13-7-19-23(4-5-24)16(13)9-22/h2-3,6-7,24H,4-5,8-11H2,1H3,(H,20,21)
• InChIKey: RUPLLRJQXDGZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 2-[5-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 11.399695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13718641
• LogD (pH = 7.4): -0.027922485
• Log P: -0.02627901
• 摩尔折射率: 106.8444 cm^3
• 极化性: 37.41219 Å^3
• 极化表面积: 96.27 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.41
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6