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

• ChemBase编号: 857838
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H19N5O3/c1-9-6-16-17-13(9)10-2-4-18(5-3-10)12(21)8-19-11(20)7-15-14(19)22/h6,10H,2-5,7-8H2,1H3,(H,15,22)(H,16,17)
• InChIKey: WQKUKMRXIJFHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.844578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88955724
• LogD (pH = 7.4): -0.8894903
• Log P: -0.88947386
• 摩尔折射率: 78.7593 cm^3
• 极化性: 29.6009 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.28
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3