methyl 4-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 700649
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(c[nH]n1)CN(Cc1ccc(n2nccc2)cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C17H19N5O2/c1-21(12-14-10-18-20-16(14)17(23)24-2)11-13-4-6-15(7-5-13)22-9-3-8-19-22/h3-10H,11-12H2,1-2H3,(H,18,20)
• InChIKey: WDCQACNZRRJUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-({methyl[4-(1H-pyrazol-1-yl)benzyl]amino}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.971038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6626551
• LogD (pH = 7.4): 2.0574608
• Log P: 2.2184455
• 摩尔折射率: 92.9157 cm^3
• 极化性: 35.284794 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.95
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7