1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 778072
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1([nH]ncc1)c1ccc(NC(=O)NCCN2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccn[nH]1)NCCN1CCCC1
• InChI: InChI=1S/C16H21N5O/c22-16(17-9-12-21-10-1-2-11-21)19-14-5-3-13(4-6-14)15-7-8-18-20-15/h3-8H,1-2,9-12H2,(H,18,20)(H2,17,19,22)
• InChIKey: KAELOEZYXLPZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075223
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.491232
• LogD (pH = 7.4): 0.25744927
• Log P: 1.3969392
• 摩尔折射率: 88.7556 cm^3
• 极化性: 34.100327 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: 2.27
• LOG S: -3.32
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5