1-[3-(1H-imidazol-5-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 794468
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: C(=O)(Nc1cc(c2[nH]cnc2)ccc1)NCCN1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnc[nH]1)NCCN1CCCC1
• InChI: InChI=1S/C16H21N5O/c22-16(18-6-9-21-7-1-2-8-21)20-14-5-3-4-13(10-14)15-11-17-12-19-15/h3-5,10-12H,1-2,6-9H2,(H,17,19)(H2,18,20,22)
• InChIKey: SMZNFIWJTUJSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-5-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[3-(3H-imidazol-4-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-[3-(1H-imidazol-5-yl)phenyl]-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 12.241543
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4143915
• LogD (pH = 7.4): -0.20691012
• Log P: 0.9742852
• 摩尔折射率: 88.023 cm^3
• 极化性: 34.108406 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 2.28
• LOG S: -3.33
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5