4-chloro-3-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 435660
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1cc(C(=O)NC)ccc1Cl)C)CC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCCc1c(C)nn(c1C)CC)Cl
• InChI: InChI=1S/C18H24ClN5O2/c1-5-24-12(3)14(11(2)23-24)8-9-21-18(26)22-16-10-13(17(25)20-4)6-7-15(16)19/h6-7,10H,5,8-9H2,1-4H3,(H,20,25)(H2,21,22,26)
• InChIKey: BTUTVYHEQLZTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 4-chloro-3-({[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamoyl}amino)-N-methylbenzamide
• 别名: 4-chloro-3-[({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)amino]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.031851
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9058456
• LogD (pH = 7.4): 1.9081424
• Log P: 1.9081815
• 摩尔折射率: 116.0351 cm^3
• 极化性: 38.32063 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6