1-(1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 689719
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CC=C(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c1-23-10-11-25-15(13-23)12-17(22-25)19(27)24-8-6-14(7-9-24)26-18-5-3-2-4-16(18)21-20(26)28/h2-6,12H,7-11,13H2,1H3,(H,21,28)
• InChIKey: RGCTVJPYNPYXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-3,6-dihydro-2H-pyridin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21063517
• LogD (pH = 7.4): 0.68710977
• Log P: 0.69831187
• 摩尔折射率: 119.8691 cm^3
• 极化性: 39.344154 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.28
• 极化表面积: 79.16 Å^2
• 可自由旋转的化学键: 2