2-[5-(cyclohex-3-ene-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 851943
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)C)C)nn2c(c1)CN(C(=O)C1CC=CCC1)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)c1[nH]c2c(n1)cc(c(c2)C)C)C1CCC=CC1
• InChI: InChI=1S/C22H25N5O/c1-14-10-18-19(11-15(14)2)24-21(23-18)20-12-17-13-26(8-9-27(17)25-20)22(28)16-6-4-3-5-7-16/h3-4,10-12,16H,5-9,13H2,1-2H3,(H,23,24)
• InChIKey: WFJGKVRSDIPHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(cyclohex-3-ene-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(cyclohex-3-ene-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-5,6-dimethyl-1H-1,3-benzodiazole
• 别名: 5-(cyclohex-3-en-1-ylcarbonyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.695712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7377958
• LogD (pH = 7.4): 3.7922356
• Log P: 3.7931752
• 摩尔折射率: 131.7251 cm^3
• 极化性: 43.195473 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.78
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2