1-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3,3-bis(2-hydroxyethyl)urea

• ChemBase编号: 362703
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: c1(NC(=O)N(CCO)CCO)n(ncc1C)Cc1ccc(Cl)cc1
• Canonical SMILES: OCCN(C(=O)Nc1c(C)cnn1Cc1ccc(cc1)Cl)CCO
• InChI: InChI=1S/C16H21ClN4O3/c1-12-10-18-21(11-13-2-4-14(17)5-3-13)15(12)19-16(24)20(6-8-22)7-9-23/h2-5,10,22-23H,6-9,11H2,1H3,(H,19,24)
• InChIKey: QHDRTMVNJOJRMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3,3-bis(2-hydroxyethyl)urea
• IUPAC传统名: 1-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3,3-bis(2-hydroxyethyl)urea
• 别名: N'-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N,N-bis(2-hydroxyethyl)urea

理论计算性质

JChem

• Acid pKa: 13.724447
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3035984
• LogD (pH = 7.4): 1.3036482
• Log P: 1.303649
• 摩尔折射率: 104.591 cm^3
• 极化性: 34.975437 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.64
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7