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

• ChemBase编号: 512320
• 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)C1CCN(Cc2c(nn(c2)CC=C)C)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H27N5/c1-4-10-26-14-18(16(3)24-26)13-25-11-8-17(9-12-25)21-22-19-7-5-6-15(2)20(19)23-21/h4-7,14,17H,1,8-13H2,2-3H3,(H,22,23)
• InChIKey: SCSIPEQMHJVAOF-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-4-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-4-yl)-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.62
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.17412098
• LogD (pH = 7.4): 2.1058855
• Log P: 3.3975692
• 摩尔折射率: 117.4469 cm^3
• 极化性: 41.664425 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
• Acid pKa: 12.866604
• 质子受体: 3