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

• ChemBase编号: 516389
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-25-19(18(15-22-25)17-7-3-2-4-8-17)23-20(27)24-21(9-5-6-10-21)16-26-11-13-28-14-12-26/h2-4,7-8,15H,5-6,9-14,16H2,1H3,(H2,23,24,27)
• InChIKey: IEFNWVJCKYESEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• IUPAC传统名: 3-(2-methyl-4-phenylpyrazol-3-yl)-1-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• 别名: N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-N'-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 13.146349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76426125
• LogD (pH = 7.4): 2.1763942
• Log P: 2.3440778
• 摩尔折射率: 121.1837 cm^3
• 极化性: 43.201317 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: 2.58
• LOG S: -4.2
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5