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

• ChemBase编号: 342492
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)NC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H29N5O2/c1-15-22-20(25-24-15)12-16-7-9-18(10-8-16)23-21(27)26(13-17-4-2-5-17)14-19-6-3-11-28-19/h7-10,17,19H,2-6,11-14H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: SKUUWOFWMJBFLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.240921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.967155
• LogD (pH = 7.4): 1.9699533
• Log P: 1.9700453
• 摩尔折射率: 110.9631 cm^3
• 极化性: 41.214386 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7