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

• ChemBase编号: 445713
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2c(nn(c2)CC=C)C)CCCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H25N5/c1-3-11-25-14-16(15(2)23-25)13-24-12-7-6-10-19(24)20-21-17-8-4-5-9-18(17)22-20/h3-5,8-9,14,19H,1,6-7,10-13H2,2H3,(H,21,22)
• InChIKey: DTSHCGJBAQHQCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8239665
• LogD (pH = 7.4): 3.1994088
• Log P: 3.351343
• 摩尔折射率: 111.9957 cm^3
• 极化性: 39.979477 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: 2.94
• LOG S: -3.15
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5