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

• ChemBase编号: 664967
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1[nH]c(cc1CNC(=O)Nc1c(cc(C(=O)N(C)C)cc1)C)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccc(cc1C)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3/c1-11-7-12(16(23)22(2)3)5-6-15(11)19-17(24)18-9-13-8-14(10-25-4)21-20-13/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,18,19,24)
• InChIKey: NIHOYXCRPJENNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.756537
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8183688
• LogD (pH = 7.4): 0.8183883
• Log P: 0.8184074
• 摩尔折射率: 97.6298 cm^3
• 极化性: 35.436523 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6