N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 410092
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: n1n(cc(c1)CCN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)C)C
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N(CCc2cnn(c2)C)C)CCC(=O)N1
• InChI: InChI=1S/C22H30N4O2S/c1-25(13-10-18-15-23-26(2)16-18)21(28)9-12-22(11-8-20(27)24-22)14-17-4-6-19(29-3)7-5-17/h4-7,15-16H,8-14H2,1-3H3,(H,24,27)
• InChIKey: NYIVZRQWLBSSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.121809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1302369
• LogD (pH = 7.4): 2.1303377
• Log P: 2.1303391
• 摩尔折射率: 129.3698 cm^3
• 极化性: 45.318783 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.54
• LOG S: -3.59
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8