1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 543142
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c2cc(NC(=O)NC3CC4(OC3)CCCC4)c(cc2)C)cnnc1
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnc1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H23N5O2/c1-13-4-5-15(23-11-19-20-12-23)8-16(13)22-17(24)21-14-9-18(25-10-14)6-2-3-7-18/h4-5,8,11-12,14H,2-3,6-7,9-10H2,1H3,(H2,21,22,24)
• InChIKey: ZSHMPJAOTCPFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 1-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 13.479242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5967822
• LogD (pH = 7.4): 1.5969158
• Log P: 1.5969179
• 摩尔折射率: 107.6131 cm^3
• 极化性: 36.444397 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.36
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3