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

• ChemBase编号: 395465
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(nccc1)c1ccc(NC(=O)NC2(CN3CCOCC3)CCCC2)cc1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H27N5O2/c26-19(22-17-4-6-18(7-5-17)25-11-3-10-21-25)23-20(8-1-2-9-20)16-24-12-14-27-15-13-24/h3-7,10-11H,1-2,8-9,12-16H2,(H2,22,23,26)
• InChIKey: GNTRRIHKJLUCAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.69113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67551523
• LogD (pH = 7.4): 2.0944283
• Log P: 2.2655199
• 摩尔折射率: 106.2525 cm^3
• 极化性: 40.752773 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: 1.9
• LOG S: -3.52
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5