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

• ChemBase编号: 557556
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H21N5O2S/c25-19(22-16-3-1-4-17(9-16)24-13-20-21-14-24)23(10-15-6-8-27-12-15)11-18-5-2-7-26-18/h1,3-4,6,8-9,12-14,18H,2,5,7,10-11H2,(H,22,25)
• InChIKey: TXIAQYKOHDIQNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.176352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.050844
• LogD (pH = 7.4): 2.0509772
• Log P: 2.0509796
• 摩尔折射率: 117.5288 cm^3
• 极化性: 39.977543 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6