5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 327878
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)CCn2nc(cc2)C)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)CCn1ccc(n1)C)C
• InChI: InChI=1S/C20H31N5O3/c1-14(2)4-9-20(18(27)21-19(28)22-20)16-6-10-24(11-7-16)17(26)8-13-25-12-5-15(3)23-25/h5,12,14,16H,4,6-11,13H2,1-3H3,(H2,21,22,27,28)
• InChIKey: IYWKNJKGYFWYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.182106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0772157
• LogD (pH = 7.4): 1.0775775
• Log P: 1.0782995
• 摩尔折射率: 116.0128 cm^3
• 极化性: 40.577312 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -4.44
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6