1-{3-[(diethylamino)methyl]phenyl}-3-(1H-pyrazol-3-ylmethyl)urea

• ChemBase编号: 840738
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(cc[nH]1)CNC(=O)Nc1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)NCc1n[nH]cc1)CC
• InChI: InChI=1S/C16H23N5O/c1-3-21(4-2)12-13-6-5-7-14(10-13)19-16(22)17-11-15-8-9-18-20-15/h5-10H,3-4,11-12H2,1-2H3,(H,18,20)(H2,17,19,22)
• InChIKey: MTRVBAUBGGAQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(diethylamino)methyl]phenyl}-3-(1H-pyrazol-3-ylmethyl)urea
• IUPAC传统名: 1-{3-[(diethylamino)methyl]phenyl}-3-(1H-pyrazol-3-ylmethyl)urea
• 别名: N-{3-[(diethylamino)methyl]phenyl}-N'-(1H-pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.384225
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3367656
• LogD (pH = 7.4): 0.25481993
• Log P: 1.8662283
• 摩尔折射率: 90.3121 cm^3
• 极化性: 33.47166 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.94
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7