ethyl 4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 459912
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(CN(Cc2ncccc2)CC(C)C)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C17H24N4O2/c1-4-23-17(22)16-14(9-19-20-16)11-21(10-13(2)3)12-15-7-5-6-8-18-15/h5-9,13H,4,10-12H2,1-3H3,(H,19,20)
• InChIKey: MTSKICPANVTNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.9654455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5501155
• LogD (pH = 7.4): 2.543906
• Log P: 2.5975375
• 摩尔折射率: 90.3677 cm^3
• 极化性: 34.678135 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.51
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9