ethyl 4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 624587
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(c[nH]n1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H30N4O3/c1-4-26-20(25)19-17(11-21-22-19)13-23(3)12-16-7-9-24(10-8-16)14-18-6-5-15(2)27-18/h5-6,11,16H,4,7-10,12-14H2,1-3H3,(H,21,22)
• InChIKey: TYUGGNFLAFSYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.994472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3326004
• LogD (pH = 7.4): 0.13942835
• Log P: 1.9622685
• 摩尔折射率: 107.1123 cm^3
• 极化性: 40.536858 Å^3
• 极化表面积: 74.6 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: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.67
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7