3-tert-butyl-1-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 824524
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(c(n(nc1)C)C)CN1CC(CNC(=O)NC(C)(C)C)CC1
• Canonical SMILES: O=C(NC(C)(C)C)NCC1CCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C16H29N5O/c1-12-14(9-18-20(12)5)11-21-7-6-13(10-21)8-17-15(22)19-16(2,3)4/h9,13H,6-8,10-11H2,1-5H3,(H2,17,19,22)
• InChIKey: YZZQHRMGLYNWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 3-tert-butyl-1-({1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-(tert-butyl)-N'-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.941452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3071244
• LogD (pH = 7.4): -0.5569962
• Log P: 0.57376736
• 摩尔折射率: 100.9766 cm^3
• 极化性: 34.05762 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.86
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5