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

• ChemBase编号: 849088
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1c(cc(C(=O)N(C)C)cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5O2/c1-12-11-15(18(25)24(4)5)8-9-17(12)21-19(26)20-10-6-7-16-13(2)22-23-14(16)3/h8-9,11H,6-7,10H2,1-5H3,(H,22,23)(H2,20,21,26)
• InChIKey: PXFRPHXBQLDGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099061
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.001874
• LogD (pH = 7.4): 2.0052745
• Log P: 2.005319
• 摩尔折射率: 105.8046 cm^3
• 极化性: 38.24157 Å^3
• 极化表面积: 90.12 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: 1.86
• LOG S: -3.4
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6