3-[1-(butan-2-yl)-1H-pyrazol-5-yl]-1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)urea

• ChemBase编号: 434575
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: c1(NC(=O)N(Cc2ccc(Cl)cc2)CCCO)n(ncc1)C(CC)C
• Canonical SMILES: OCCCN(C(=O)Nc1ccnn1C(CC)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-3-14(2)23-17(9-10-20-23)21-18(25)22(11-4-12-24)13-15-5-7-16(19)8-6-15/h5-10,14,24H,3-4,11-13H2,1-2H3,(H,21,25)
• InChIKey: UIWDSOFDPGKOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(butan-2-yl)-1H-pyrazol-5-yl]-1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)urea
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[2-(sec-butyl)pyrazol-3-yl]urea
• 别名: N'-(1-sec-butyl-1H-pyrazol-5-yl)-N-(4-chlorobenzyl)-N-(3-hydroxypropyl)urea

理论计算性质

JChem

• Acid pKa: 13.197827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8361323
• LogD (pH = 7.4): 2.8361933
• Log P: 2.8361948
• 摩尔折射率: 111.8143 cm^3
• 极化性: 38.060604 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8