3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 386702
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCc2c([nH]nc2C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N5O/c1-12-6-8-16-17(11-12)22-20(21-16)18-5-4-10-25(18)19(26)9-7-15-13(2)23-24-14(15)3/h6,8,11,18H,4-5,7,9-10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: LHIPURSEYNAUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3804317
• LogD (pH = 7.4): 2.5435798
• Log P: 2.5461607
• 摩尔折射率: 102.1884 cm^3
• 极化性: 39.702187 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4