3-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase编号: 538229
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1c(C)cnn1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-12-10-20-23(11-13-2-4-14(19)5-3-13)17(12)22-18(25)21-15-6-8-16(24)9-7-15/h2-5,10,15-16,24H,6-9,11H2,1H3,(H2,21,22,25)/t15-,16-
• InChIKey: FFZIQNRMQJUHFM-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832268
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.872678
• LogD (pH = 7.4): 2.872728
• Log P: 2.872729
• 摩尔折射率: 109.7934 cm^3
• 极化性: 37.266537 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.75
• LOG S: -4.19
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4