4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methyl-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 817138
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(C2c3nc[nH]c3CCN2)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H17N5/c1-3-6-18-7-10(9(2)17-18)12-13-11(4-5-14-12)15-8-16-13/h3,7-8,12,14H,1,4-6H2,2H3,(H,15,16)
• InChIKey: BTPFARGOYCFUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methyl-1-(prop-2-en-1-yl)pyrazole
• 别名: 4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9190411
• LogD (pH = 7.4): 0.28576693
• Log P: 0.45269412
• 摩尔折射率: 82.0516 cm^3
• 极化性: 26.822327 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.14
• LOG S: -1.16
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3