methyl N-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})carbamoyl]methyl}carbamate

• ChemBase编号: 391716
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CNC(=O)OC)C)cc1
• Canonical SMILES: COC(=O)NCC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C15H18N4O3/c1-18(14(20)10-16-15(21)22-2)11-12-4-6-13(7-5-12)19-9-3-8-17-19/h3-9H,10-11H2,1-2H3,(H,16,21)
• InChIKey: XDFNSOSAKYAUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})carbamoyl]methyl}carbamate
• IUPAC传统名: methyl N-{[methyl({[4-(pyrazol-1-yl)phenyl]methyl})carbamoyl]methyl}carbamate
• 别名: methyl (2-{methyl[4-(1H-pyrazol-1-yl)benzyl]amino}-2-oxoethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.518357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7413062
• LogD (pH = 7.4): 0.74136233
• Log P: 0.74136335
• 摩尔折射率: 81.6607 cm^3
• 极化性: 31.574686 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.83
• LOG S: -2.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6