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

• ChemBase编号: 491988
• 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)CCCn2nccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCCn1cccn1
• InChI: InChI=1S/C19H23N5O/c1-14-7-8-15-16(13-14)22-19(21-15)17-5-2-12-24(17)18(25)6-3-10-23-11-4-9-20-23/h4,7-9,11,13,17H,2-3,5-6,10,12H2,1H3,(H,21,22)
• InChIKey: CEYOPSHKZMNQDQ-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-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: 6-methyl-2-{1-[4-(1H-pyrazol-1-yl)butanoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.097807
• LogD (pH = 7.4): 2.2577064
• Log P: 2.2602456
• 摩尔折射率: 107.2936 cm^3
• 极化性: 38.021046 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: 1.97
• LOG S: -3.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5