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

• ChemBase编号: 690283
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCCc2c[nH]nc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H23N5O/c1-13-7-8-15-16(10-13)23-19(22-15)17-5-3-9-24(17)18(25)6-2-4-14-11-20-21-12-14/h7-8,10-12,17H,2-6,9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: CKQWZETULYSPBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.602895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.497352
• LogD (pH = 7.4): 2.6572585
• Log P: 2.659798
• 摩尔折射率: 97.0482 cm^3
• 极化性: 38.019768 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.21
• LOG S: -3.55
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5