1-(2-hydroxyethyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 435306
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6O2/c24-6-5-22-11-20-15-7-12(1-2-16(15)22)17(25)19-9-13-8-14-10-18-3-4-23(14)21-13/h1-2,7-8,11,18,24H,3-6,9-10H2,(H,19,25)
• InChIKey: SVGISIBJPOMSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.406696
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7532587
• LogD (pH = 7.4): -1.0194973
• Log P: -0.5919755
• 摩尔折射率: 104.2829 cm^3
• 极化性: 36.185337 Å^3
• 极化表面积: 97.0 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: 3
• Log P: -1.16
• LOG S: -2.0
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 5