1-methyl-2-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 673429
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c2nn3c(c2)CN(CC3)C)nc2c(n1C)cccc2
• Canonical SMILES: CN1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C15H17N5/c1-18-7-8-20-11(10-18)9-13(17-20)15-16-12-5-3-4-6-14(12)19(15)2/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: PTQPIDFDAWSKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8164324
• LogD (pH = 7.4): 0.9547486
• Log P: 2.0115337
• 摩尔折射率: 99.9494 cm^3
• 极化性: 31.611876 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.87
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 1