3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 580670
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1c([nH]nc1CNC(=O)Nc1ccc(OCC2OCCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H22N6O3/c17-15-20-14(21-22-15)9-18-16(23)19-11-4-6-12(7-5-11)25-10-13-3-1-2-8-24-13/h4-7,13H,1-3,8-10H2,(H2,18,19,23)(H3,17,20,21,22)
• InChIKey: PSVKAUFYOJTUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 8.36746
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.5608103
• LogD (pH = 7.4): 1.5336373
• Log P: 1.5769788
• 摩尔折射率: 94.9718 cm^3
• 极化性: 34.755325 Å^3
• 极化表面积: 127.18 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: 5
• 质子供体: 4
• Log P: 0.08
• LOG S: -3.1
• 极化表面积: 127.18 Å^2
• 可自由旋转的化学键: 6