1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 412183
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1(nc(cc1C)C)CCNC(=O)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H24ClN5O2/c1-13-11-14(2)24(22-13)6-5-20-18(25)21-17-12-15(3-4-16(17)19)23-7-9-26-10-8-23/h3-4,11-12H,5-10H2,1-2H3,(H2,20,21,25)
• InChIKey: VKLKSYKJGNBGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.110872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1522062
• LogD (pH = 7.4): 2.1551416
• Log P: 2.1551871
• 摩尔折射率: 115.5359 cm^3
• 极化性: 38.493843 Å^3
• 极化表面积: 71.42 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: 2.41
• LOG S: -4.01
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5