3-methyl-4-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 754080
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1c(cc(C(=O)NCCC)cc1)C)CC
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)NC(c1ccnn1C)CC
• InChI: InChI=1S/C19H27N5O2/c1-5-10-20-18(25)14-7-8-16(13(3)12-14)23-19(26)22-15(6-2)17-9-11-21-24(17)4/h7-9,11-12,15H,5-6,10H2,1-4H3,(H,20,25)(H2,22,23,26)
• InChIKey: ONWRHAHKIXYMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC传统名: 3-methyl-4-({[1-(2-methylpyrazol-3-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• 别名: 3-methyl-4-[({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}carbonyl)amino]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 13.045668
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.579484
• LogD (pH = 7.4): 2.5795844
• Log P: 2.5795865
• 摩尔折射率: 115.1196 cm^3
• 极化性: 38.317226 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.78
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7