3-(but-2-yn-1-yl)-5-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 601705
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(n[nH]2)C2CC2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C28H33N5O3/c1-2-3-16-33-26(35)28(29-27(33)36,15-7-10-20-8-5-4-6-9-20)22-13-17-32(18-14-22)25(34)24-19-23(30-31-24)21-11-12-21/h4-6,8-9,19,21-22H,7,10-18H2,1H3,(H,29,36)(H,30,31)
• InChIKey: JZVJFCAYLOOUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.675322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7318637
• LogD (pH = 7.4): 3.729738
• Log P: 3.7319818
• 摩尔折射率: 138.0698 cm^3
• 极化性: 51.715435 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -7.23
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 9