1-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 510414
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1([nH]nc(c1)CN1CC(CNC(=O)NC(C)C)CC1)C(C)(C)C
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-12(2)19-16(23)18-9-13-6-7-22(10-13)11-14-8-15(21-20-14)17(3,4)5/h8,12-13H,6-7,9-11H2,1-5H3,(H,20,21)(H2,18,19,23)
• InChIKey: MYLCKLNCBQJPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-isopropylurea
• 别名: N-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 13.866052
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.30808845
• LogD (pH = 7.4): 1.2504199
• Log P: 1.5164826
• 摩尔折射率: 93.9939 cm^3
• 极化性: 35.977257 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.51
• LOG S: -2.83
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6