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

• ChemBase编号: 701302
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c(CN(Cc2cn(nc2)C)CC(C)C)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C16H25N5O2/c1-5-23-16(22)15-14(7-17-19-15)11-21(8-12(2)3)10-13-6-18-20(4)9-13/h6-7,9,12H,5,8,10-11H2,1-4H3,(H,17,19)
• InChIKey: MYVJDBBYQJIHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48983267
• LogD (pH = 7.4): 1.9598463
• Log P: 2.1615982
• 摩尔折射率: 101.9502 cm^3
• 极化性: 34.157444 Å^3
• 极化表面积: 76.04 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: 2.32
• LOG S: -2.5
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 9