3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 493631
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H26N6OS/c1-13-10-20-24(15-6-2-3-7-15)16(13)22-17(25)19-11-14-12-26-18(21-14)23-8-4-5-9-23/h10,12,15H,2-9,11H2,1H3,(H2,19,22,25)
• InChIKey: DEHKTIAPCIOVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.845236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.14876
• LogD (pH = 7.4): 3.1491847
• Log P: 3.1491902
• 摩尔折射率: 114.8472 cm^3
• 极化性: 38.500195 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.63
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5