1-(oxolan-2-ylmethyl)-3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 674853
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nnn(c1)CCC)NC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C16H23N5O2S/c1-2-6-21-11-15(18-19-21)17-16(22)20(9-13-5-8-24-12-13)10-14-4-3-7-23-14/h5,8,11-12,14H,2-4,6-7,9-10H2,1H3,(H,17,22)
• InChIKey: GNHBTEPFWUHRSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.856808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.769037
• LogD (pH = 7.4): 2.768895
• Log P: 2.769039
• 摩尔折射率: 106.2107 cm^3
• 极化性: 35.205856 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7