1-({3-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase编号: 832053
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(Cn3nccc3)ccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H24N6O2/c29-21(18-6-3-5-17(13-18)15-27-10-4-7-23-27)26-11-12-28-19(16-26)14-20(24-28)22(30)25-8-1-2-9-25/h3-7,10,13-14H,1-2,8-9,11-12,15-16H2
• InChIKey: NPLSPKSPAOFONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC传统名: 1-({3-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]phenyl}methyl)pyrazole
• 别名: 5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4138968
• LogD (pH = 7.4): 1.4140195
• Log P: 1.414021
• 摩尔折射率: 135.9111 cm^3
• 极化性: 42.022335 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.68
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4