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

• ChemBase编号: 345896
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: c1(c2nn3c(c2)CN(Cc2c(nn(c2)CC=C)C)CC3)nc2c(n1C)cccc2
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H25N7/c1-4-9-28-14-17(16(2)24-28)13-27-10-11-29-18(15-27)12-20(25-29)22-23-19-7-5-6-8-21(19)26(22)3/h4-8,12,14H,1,9-11,13,15H2,2-3H3
• InChIKey: QJDZIEQNCSQLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(5-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(5-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1,3-benzodiazole
• 别名: 5-[(1-allyl-3-methyl-1H-pyrazol-4-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6013488
• LogD (pH = 7.4): 2.9067657
• Log P: 3.0264869
• 摩尔折射率: 147.2196 cm^3
• 极化性: 45.0487 Å^3
• 极化表面积: 56.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.62
• 极化表面积: 56.7 Å^2
• 可自由旋转的化学键: 5