3-(cyclohex-1-en-1-ylmethyl)-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase编号: 315717
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCC2=CCCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCC1=CCCCC1
• InChI: InChI=1S/C18H23N5O/c1-13-20-17(23-22-13)11-14-7-9-16(10-8-14)21-18(24)19-12-15-5-3-2-4-6-15/h5,7-10H,2-4,6,11-12H2,1H3,(H2,19,21,24)(H,20,22,23)
• InChIKey: RMKJKUHXFLFGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohex-1-en-1-ylmethyl)-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC传统名: 3-(cyclohex-1-en-1-ylmethyl)-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• 别名: N-(cyclohex-1-en-1-ylmethyl)-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.241743
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8864015
• LogD (pH = 7.4): 1.8892
• Log P: 1.8892919
• 摩尔折射率: 97.7867 cm^3
• 极化性: 35.47491 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.66
• LOG S: -3.85
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5