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

• ChemBase编号: 820235
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Nc1c(cc(C(=O)N(C)C)cc1)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Nc1ccc(cc1C)C(=O)N(C)C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-8-25-15(5)18(14(4)23-25)13(3)21-20(27)22-17-10-9-16(11-12(17)2)19(26)24(6)7/h9-11,13H,8H2,1-7H3,(H2,21,22,27)
• InChIKey: MBNRRUBTWXDTLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.053093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.16728
• LogD (pH = 7.4): 2.1691236
• Log P: 2.1691482
• 摩尔折射率: 120.832 cm^3
• 极化性: 39.997765 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5