3-{1-methyl-5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 363222
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c12c(nc(c3c(nn(c3)CC=C)C)[nH]2)n(nc1c1cnccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)c1[nH]c2c(n1)n(nc2c1cccnc1)C)C
• InChI: InChI=1S/C17H17N7/c1-4-8-24-10-13(11(2)21-24)16-19-15-14(12-6-5-7-18-9-12)22-23(3)17(15)20-16/h4-7,9-10H,1,8H2,2-3H3,(H,19,20)
• InChIKey: AXCMNTUURPYDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• IUPAC传统名: 3-{1-methyl-5-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• 别名: 5-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1-methyl-3-pyridin-3-yl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

Provided by Chembridge

• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.38

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.262878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8047538
• LogD (pH = 7.4): 1.780151
• Log P: 1.8290305
• 摩尔折射率: 124.4405 cm^3
• 极化性: 36.760666 Å^3
• 极化表面积: 77.21 Å^2