1-{3-[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 643764
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCCn1c(=O)[nH]cc1)c1ccccc1
• Canonical SMILES: O=c1[nH]ccn1CCCN1CCC(=CC1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c26-20-21-9-14-24(20)11-4-10-23-12-7-17(8-13-23)18-15-22-25(16-18)19-5-2-1-3-6-19/h1-3,5-7,9,14-16H,4,8,10-13H2,(H,21,26)
• InChIKey: ZIJYIQZMFVFKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 1-{3-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl}-3H-imidazol-2-one
• 别名: 1-{3-[4-(1-phenyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 11.222002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15778682
• LogD (pH = 7.4): 1.8078427
• Log P: 2.1804743
• 摩尔折射率: 103.9691 cm^3
• 极化性: 39.67483 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.29
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 6