3-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 568051
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(n(ncc1)Cc1c(Cl)cccc1)NC(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccnn1Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H24ClN5O2/c1-3-26-16-12-23(2)11-15(16)21-18(25)22-17-8-9-20-24(17)10-13-6-4-5-7-14(13)19/h4-9,15-16H,3,10-12H2,1-2H3,(H2,21,22,25)/t15-,16-/m0/s1
• InChIKey: HHNDOTJDOFFKOK-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.946957 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.275368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.023307515
• LogD (pH = 7.4): 1.7340848
• Log P: 2.2232418
• 摩尔折射率: 113.2511 cm^3

Provided by Chembridge

• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.85