2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 550625
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C21H27N5O/c1-14(2)11-16-12-19(25(3)24-16)21(27)26-10-6-7-15(13-26)20-22-17-8-4-5-9-18(17)23-20/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3,(H,22,23)
• InChIKey: UHHRCPAEMCGOAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.818863
• LogD (pH = 7.4): 3.0142777
• Log P: 3.0175257
• 摩尔折射率: 117.0721 cm^3
• 极化性: 41.41377 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: 1.89
• LOG S: -3.48
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4