3-cyclopentyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 589587
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)Nc1cc(c2nnc([nH]2)C)ccc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C20H23N5OS/c1-14-21-19(24-23-14)16-5-4-6-17(11-16)22-20(26)25(18-7-2-3-8-18)12-15-9-10-27-13-15/h4-6,9-11,13,18H,2-3,7-8,12H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: WQRVHYGVWSNAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-cyclopentyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• 别名: N-cyclopentyl-N'-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.521613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2518964
• LogD (pH = 7.4): 3.2529862
• Log P: 3.253293
• 摩尔折射率: 120.236 cm^3
• 极化性: 41.029522 Å^3
• 极化表面积: 73.91 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: 2.65
• LOG S: -4.24
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5