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

• ChemBase编号: 550372
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)OC)Cc1c(nn(c1)CC=C)C
• Canonical SMILES: Cc1nn(cc1CN1Cc2c(CC1C(=O)OC)nc[nH]2)CC=C
• InChI: InChI=1S/C16H21N5O2/c1-4-5-21-8-12(11(2)19-21)7-20-9-14-13(17-10-18-14)6-15(20)16(22)23-3/h4,8,10,15H,1,5-7,9H2,2-3H3,(H,17,18)
• InChIKey: JBVWUMSYQAIAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.308312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009892433
• LogD (pH = 7.4): 0.61298037
• Log P: 0.63667244
• 摩尔折射率: 98.034 cm^3
• 极化性: 33.208294 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -0.9
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6