1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 607539
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CC(Cn1nc(cc1NC(=O)N(CC1CC(=O)N(C1)C1CCCC1)C)C)C
• InChI: InChI=1S/C20H33N5O2/c1-14(2)11-25-18(9-15(3)22-25)21-20(27)23(4)12-16-10-19(26)24(13-16)17-7-5-6-8-17/h9,14,16-17H,5-8,10-13H2,1-4H3,(H,21,27)
• InChIKey: HUDPAPCYPDYIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N'-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.242371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7042469
• LogD (pH = 7.4): 1.7047765
• Log P: 1.7047838
• 摩尔折射率: 117.4915 cm^3
• 极化性: 40.385555 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6