3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-1-(pyridin-3-ylmethyl)-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 618058
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(n(ncc1)C(C1CC1)C)NC(=O)N(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cscc1)Cc1cccnc1)Nc1ccnn1C(C1CC1)C
• InChI: InChI=1S/C20H23N5OS/c1-15(18-4-5-18)25-19(6-9-22-25)23-20(26)24(13-17-7-10-27-14-17)12-16-3-2-8-21-11-16/h2-3,6-11,14-15,18H,4-5,12-13H2,1H3,(H,23,26)
• InChIKey: WPGLTRSUAGIGRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.177373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9785028
• LogD (pH = 7.4): 3.0497718
• Log P: 3.050782
• 摩尔折射率: 118.0827 cm^3
• 极化性: 40.337284 Å^3
• 极化表面积: 63.05 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: 2.48
• LOG S: -2.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7