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

• ChemBase编号: 528056
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4)CCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC1c1nc2c([nH]1)cccc2)CC(C)C
• InChI: InChI=1S/C21H27N5O/c1-4-26-19(13-15(24-26)12-14(2)3)21(27)25-11-7-10-18(25)20-22-16-8-5-6-9-17(16)23-20/h5-6,8-9,13-14,18H,4,7,10-12H2,1-3H3,(H,22,23)
• InChIKey: IBNQEZPRUNRTLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.390363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1338959
• LogD (pH = 7.4): 3.2394702
• Log P: 3.2410526
• 摩尔折射率: 116.9637 cm^3
• 极化性: 41.412685 Å^3
• 极化表面积: 66.81 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: 1.89
• LOG S: -3.48
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5