4-chloro-3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 844556
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1cc(C(=O)NC)ccc1Cl)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCCCc1c(C)n[nH]c1C)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-10-13(11(2)23-22-10)5-4-8-20-17(25)21-15-9-12(16(24)19-3)6-7-14(15)18/h6-7,9H,4-5,8H2,1-3H3,(H,19,24)(H,22,23)(H2,20,21,25)
• InChIKey: ITQWIKOKMVFVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 4-chloro-3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)-N-methylbenzamide
• 别名: 4-chloro-3-[({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)amino]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.032942
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.8688209
• LogD (pH = 7.4): 1.8722131
• Log P: 1.8722662
• 摩尔折射率: 100.6715 cm^3
• 极化性: 36.566654 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6