4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-3-methyl-N-(propan-2-yl)benzamide

• ChemBase编号: 656322
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1c(cc(C(=O)NC(C)C)cc1)C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)C)NC(=O)NCC(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)22-19(26)17-7-8-18(13(3)9-17)23-20(27)21-11-16(6)25-15(5)10-14(4)24-25/h7-10,12,16H,11H2,1-6H3,(H,22,26)(H2,21,23,27)
• InChIKey: NXCQKNBJRWWFNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.092409
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.436506
• LogD (pH = 7.4): 2.4392588
• Log P: 2.4392948
• 摩尔折射率: 119.8305 cm^3
• 极化性: 40.08074 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: 3.05
• LOG S: -4.51
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6