N-[1-(3-hydroxypropyl)-1H-1,3-benzodiazol-5-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 634406
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc2ncn(c2cc1)CCCO
• Canonical SMILES: OCCCn1cnc2c1ccc(c2)NC(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H24N6O2/c26-9-1-7-24-13-21-17-11-14(2-4-18(17)24)22-19(27)5-3-15-10-16-12-20-6-8-25(16)23-15/h2,4,10-11,13,20,26H,1,3,5-9,12H2,(H,22,27)
• InChIKey: PROVWVVRMNMZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-hydroxypropyl)-1H-1,3-benzodiazol-5-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[1-(3-hydroxypropyl)-1,3-benzodiazol-5-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[1-(3-hydroxypropyl)-1H-benzimidazol-5-yl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.641127
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4382463
• LogD (pH = 7.4): -0.46656817
• Log P: -0.021742327
• 摩尔折射率: 114.8449 cm^3
• 极化性: 40.066784 Å^3
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.5
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 7