1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[1-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase编号: 484817
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(cn(nc1)C)C(NC(=O)Nc1cc(N2CCOCC2)ccc1Cl)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C18H24ClN5O2/c1-3-16(13-11-20-23(2)12-13)21-18(25)22-17-10-14(4-5-15(17)19)24-6-8-26-9-7-24/h4-5,10-12,16H,3,6-9H2,1-2H3,(H2,21,22,25)
• InChIKey: HTVALTKTNNPZBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.078302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6860273
• LogD (pH = 7.4): 2.6860957
• Log P: 2.6861055
• 摩尔折射率: 115.2611 cm^3
• 极化性: 38.566216 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: 1.84
• LOG S: -3.53
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5