2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 338205
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5/c1-12-9-13(2)22(20-12)14-7-8-21(10-14)11-17-18-15-5-3-4-6-16(15)19-17/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: BDHTXSKCUQQECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13523084
• LogD (pH = 7.4): 1.5902482
• Log P: 1.7827815
• 摩尔折射率: 98.1384 cm^3
• 极化性: 34.516846 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.77
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3