4-methyl-2-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 830477
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2c(nn(c2)CC=C)C)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC(C1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H27N5/c1-4-10-26-14-18(16(3)24-26)13-25-11-6-8-17(12-25)21-22-19-9-5-7-15(2)20(19)23-21/h4-5,7,9,14,17H,1,6,8,10-13H2,2-3H3,(H,22,23)
• InChIKey: WMGMTYYTHWDFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.760003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.093258105
• LogD (pH = 7.4): 2.093836
• Log P: 3.5534766
• 摩尔折射率: 117.2929 cm^3
• 极化性: 41.664265 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.75
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5