3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 601300
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCOC)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)C1CCN(CC1)C
• InChI: InChI=1S/C19H26N4O3/c1-22-9-7-14(8-10-22)23(11-12-26-2)19(25)17-13-16(20-21-17)15-5-3-4-6-18(15)24/h3-6,13-14,24H,7-12H2,1-2H3,(H,20,21)
• InChIKey: DZRXKFOLQCBPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-(1-methyl-4-piperidinyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.91422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6274326
• LogD (pH = 7.4): 0.11564836
• Log P: 0.64245766
• 摩尔折射率: 101.7344 cm^3
• 极化性: 39.595486 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.38
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6