tert-butyl N-[(4-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

• ChemBase编号: 73551
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: n1c(n(C2CC2)c(n1)CNC(=O)OC(C)(C)C)S
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc(n1C1CC1)S
• InChI: InChI=1S/C11H18N4O2S/c1-11(2,3)17-10(16)12-6-8-13-14-9(18)15(8)7-4-5-7/h7H,4-6H2,1-3H3,(H,12,16)(H,14,18)
• InChIKey: RKEBRKREEAVQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(4-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]carbamate
• 别名: 5-(N-tert-Butoxycarbonylaminomethyl)-4-cyclopropyl-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD01764058
• PubChem SID: 162038470
• PubChem CID: 2735634

理论计算性质

• Acid pKa: 7.792015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0498922
• LogD (pH = 7.4): 0.9107749
• Log P: 1.0520542
• 摩尔折射率: 71.4934 cm^3
• 极化性: 27.057413 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 195-197°C

安全信息

• 保存注意事项: Irritant