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

• ChemBase编号: 453495
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c(cc(n1)C)CNC(=O)Nc1c(c(C(=O)NC)ccc1)C)C
• Canonical SMILES: CNC(=O)c1cccc(c1C)NC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H21N5O2/c1-10-8-12(21(4)20-10)9-18-16(23)19-14-7-5-6-13(11(14)2)15(22)17-3/h5-8H,9H2,1-4H3,(H,17,22)(H2,18,19,23)
• InChIKey: GKZTWQHGGDOKFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385967
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8916811
• LogD (pH = 7.4): 0.8925178
• Log P: 0.89252895
• 摩尔折射率: 101.4957 cm^3
• 极化性: 32.730614 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.14
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 4