methyl 2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 617946
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc2c(n1C)ccc(c2)C(=O)OC
• InChI: InChI=1S/C17H19N5O3/c1-20-14-4-3-11(16(24)25-2)7-13(14)19-17(20)21-9-12-8-18-22(5-6-23)15(12)10-21/h3-4,7-8,23H,5-6,9-10H2,1-2H3
• InChIKey: FFOMYNCODKCUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-methyl-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-1-methyl-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3458688
• LogD (pH = 7.4): 1.4115005
• Log P: 1.4124105
• 摩尔折射率: 104.0328 cm^3
• 极化性: 35.550457 Å^3
• 极化表面积: 85.41 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.44
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5