1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

• ChemBase编号: 619394
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c2cc(NC(=O)NC3(CN4CCOCC4)CCCC3)c(cc2)C)cnnc1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Nc1cc(ccc1C)n1cnnc1
• InChI: InChI=1S/C20H28N6O2/c1-16-4-5-17(26-14-21-22-15-26)12-18(16)23-19(27)24-20(6-2-3-7-20)13-25-8-10-28-11-9-25/h4-5,12,14-15H,2-3,6-11,13H2,1H3,(H2,23,24,27)
• InChIKey: MPEAAXJLLORFOI-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-(morpholin-4-ylmethyl)cyclopentyl]urea
• IUPAC传统名: 1-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• 别名: N-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 13.464002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07875878
• LogD (pH = 7.4): 1.3299172
• Log P: 1.4958355
• 摩尔折射率: 121.0966 cm^3
• 极化性: 41.65067 Å^3
• 极化表面积: 84.31 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.34
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5