3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 713605
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1n(cc(c1)Cl)CCNC(=O)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c18-13-10-20-22(11-13)8-7-19-17(23)21-14-3-5-15(6-4-14)25-12-16-2-1-9-24-16/h3-6,10-11,16H,1-2,7-9,12H2,(H2,19,21,23)
• InChIKey: BOAUPHSEBBPZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(4-chloropyrazol-1-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Log P: 2.19563
• 摩尔折射率: 107.0095 cm^3
• 极化性: 36.397423 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.196911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1956155
• LogD (pH = 7.4): 2.1956298

Provided by Chembridge

• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2