1-[4-(1H-imidazol-1-yl)phenyl]-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

• ChemBase编号: 647089
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H27N5O2/c26-19(22-17-3-5-18(6-4-17)25-10-9-21-16-25)23-20(7-1-2-8-20)15-24-11-13-27-14-12-24/h3-6,9-10,16H,1-2,7-8,11-15H2,(H2,22,23,26)
• InChIKey: QDCWFMYFGIOLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-1-yl)phenyl]-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• IUPAC传统名: 1-[4-(imidazol-1-yl)phenyl]-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• 别名: N-[4-(1H-imidazol-1-yl)phenyl]-N'-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 14.849811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1230995
• LogD (pH = 7.4): 1.7380302
• Log P: 1.9428658
• 摩尔折射率: 115.8392 cm^3
• 极化性: 40.761337 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5