3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea

• ChemBase编号: 821431
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)N(Cc1sccc1)Cc1occc1
• Canonical SMILES: O=C(N(Cc1cccs1)Cc1ccco1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-11-21-24(15(2)16-7-8-16)19(14)22-20(25)23(12-17-5-3-9-26-17)13-18-6-4-10-27-18/h3-6,9-11,15-16H,7-8,12-13H2,1-2H3,(H,22,25)
• InChIKey: RIRMQNXVAUEFIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.97451
• LogD (pH = 7.4): 3.974561
• Log P: 3.9745617
• 摩尔折射率: 117.4558 cm^3
• 极化性: 39.886864 Å^3
• 极化表面积: 63.3 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.08
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7