N-cyclopropyl-5-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 513707
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc2c(n1CCO)cccc2)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H22N6O2/c26-10-9-24-17-4-2-1-3-15(17)21-19(24)23-7-8-25-14(12-23)11-16(22-25)18(27)20-13-5-6-13/h1-4,11,13,26H,5-10,12H2,(H,20,27)
• InChIKey: FWAQZMITDOUPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[1-(2-hydroxyethyl)-1,3-benzodiazol-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[1-(2-hydroxyethyl)-1H-benzimidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.144537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9033568
• LogD (pH = 7.4): 1.3988204
• Log P: 1.4119124
• 摩尔折射率: 112.2982 cm^3
• 极化性: 38.760567 Å^3
• 极化表面积: 88.21 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: 2
• Log P: 1.02
• LOG S: -2.75
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5