1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase编号: 701107
• 分子式: C8H11N7OS
• 平均质量: 253.28424
• 单一同位素质量: 253.07457901
• SMILES: c1(nnn[nH]1)NC(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(Nc1nnn[nH]1)NCCc1scnc1C
• InChI: InChI=1S/C8H11N7OS/c1-5-6(17-4-10-5)2-3-9-8(16)11-7-12-14-15-13-7/h4H,2-3H2,1H3,(H3,9,11,12,13,14,15,16)
• InChIKey: QBVZHNJRSFYBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC传统名: 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-N'-1H-tetrazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 2.8735852
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5988679
• LogD (pH = 7.4): -1.6344199
• Log P: -0.4277254
• 摩尔折射率: 65.2903 cm^3
• 极化性: 22.598562 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.25
• LOG S: -1.29
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 4