1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)urea

• ChemBase编号: 698018
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCc2cc3c(cc2)CCCC3)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H25N5O/c1-15-24-21(27-26-15)13-16-7-10-20(11-8-16)25-22(28)23-14-17-6-9-18-4-2-3-5-19(18)12-17/h6-12H,2-5,13-14H2,1H3,(H2,23,25,28)(H,24,26,27)
• InChIKey: BCGNBPMRPVOONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)urea
• IUPAC传统名: 1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)urea
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-N'-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.241734
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2764714
• LogD (pH = 7.4): 3.2792697
• Log P: 3.2793617
• 摩尔折射率: 113.3635 cm^3
• 极化性: 41.467 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: 3.65
• LOG S: -5.05
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5