3-(1-butyl-3-methyl-1H-pyrazol-5-yl)-1-[3-(morpholin-4-yl)propyl]urea

• ChemBase编号: 761209
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: c1(n(nc(c1)C)CCCC)NC(=O)NCCCN1CCOCC1
• Canonical SMILES: CCCCn1nc(cc1NC(=O)NCCCN1CCOCC1)C
• InChI: InChI=1S/C16H29N5O2/c1-3-4-8-21-15(13-14(2)19-21)18-16(22)17-6-5-7-20-9-11-23-12-10-20/h13H,3-12H2,1-2H3,(H2,17,18,22)
• InChIKey: SEQFRJRTEJIZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-3-methyl-1H-pyrazol-5-yl)-1-[3-(morpholin-4-yl)propyl]urea
• IUPAC传统名: 3-(2-butyl-5-methylpyrazol-3-yl)-1-[3-(morpholin-4-yl)propyl]urea
• 别名: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-N'-(3-morpholin-4-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.329402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54404384
• LogD (pH = 7.4): 0.7973883
• Log P: 0.9336108
• 摩尔折射率: 103.0752 cm^3
• 极化性: 34.757282 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 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: -3.06
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8