3-[2-({[3-(4-chloro-1H-pyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 387158
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1n(cc(c1)Cl)CCCNC(=O)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-19-16(24)8-7-13-5-2-3-6-15(13)22-17(25)20-9-4-10-23-12-14(18)11-21-23/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,19,24)(H2,20,22,25)
• InChIKey: BMCFXRKATJNIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(4-chloro-1H-pyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[2-({[3-(4-chloropyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-{2-[({[3-(4-chloro-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.2894335
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4937075
• LogD (pH = 7.4): 1.4937217
• Log P: 1.4937224
• 摩尔折射率: 109.7845 cm^3
• 极化性: 36.94345 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 1.38
• LOG S: -3.03
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 8