5-methyl-5-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 409863
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2n(nc(c2)CCC)C)CC1)C)Cc1cscc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)C
• InChI: InChI=1S/C22H29N5O3S/c1-4-5-17-12-18(25(3)24-17)19(28)26-9-6-16(7-10-26)22(2)20(29)27(21(30)23-22)13-15-8-11-31-14-15/h8,11-12,14,16H,4-7,9-10,13H2,1-3H3,(H,23,30)
• InChIKey: WFMOIYCFCPZRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.110922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.115814
• LogD (pH = 7.4): 2.1158197
• Log P: 2.1159043
• 摩尔折射率: 129.9309 cm^3
• 极化性: 44.87777 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.7
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4