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

• ChemBase编号: 717246
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H28N6O2/c1-15(2)26-11-12-27-17(14-26)13-19(24-27)21(29)25-9-7-16(8-10-25)28-20-6-4-3-5-18(20)23-22(28)30/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,23,30)
• InChIKey: IZLVBZLDVFCCOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6772137
• LogD (pH = 7.4): 1.5389603
• Log P: 1.5752499
• 摩尔折射率: 127.6535 cm^3
• 极化性: 43.264084 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.37
• 极化表面积: 79.16 Å^2
• 可自由旋转的化学键: 3