4-methyl-2-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 401424
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H27N5O/c1-4-7-16-12-18(25(3)24-16)21(27)26-11-6-9-15(13-26)20-22-17-10-5-8-14(2)19(17)23-20/h5,8,10,12,15H,4,6-7,9,11,13H2,1-3H3,(H,22,23)
• InChIKey: DHCDSYOLJWLSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9021091
• LogD (pH = 7.4): 3.237121
• Log P: 3.243928
• 摩尔折射率: 117.5647 cm^3
• 极化性: 41.33531 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.57
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4