3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(furan-2-ylmethyl)-1-(1-hydroxybutan-2-yl)urea

• ChemBase编号: 424177
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(NC(=O)N(Cc2occc2)C(CO)CC)n(ncc1C)C1CCCC1
• Canonical SMILES: CCC(N(C(=O)Nc1c(C)cnn1C1CCCC1)Cc1ccco1)CO
• InChI: InChI=1S/C19H28N4O3/c1-3-15(13-24)22(12-17-9-6-10-26-17)19(25)21-18-14(2)11-20-23(18)16-7-4-5-8-16/h6,9-11,15-16,24H,3-5,7-8,12-13H2,1-2H3,(H,21,25)
• InChIKey: LWGUSVQLEUCBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(furan-2-ylmethyl)-1-(1-hydroxybutan-2-yl)urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-(furan-2-ylmethyl)-1-(1-hydroxybutan-2-yl)urea
• 别名: N'-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.691458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7437005
• LogD (pH = 7.4): 2.7437515
• Log P: 2.7437522
• 摩尔折射率: 111.2408 cm^3
• 极化性: 37.790462 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.27
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7