3-(4-hydroxyphenyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 484921
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H24N4O3/c1-25-9-8-22-7-6-13(12-22)11-19-18(24)17-10-16(20-21-17)14-2-4-15(23)5-3-14/h2-5,10,13,23H,6-9,11-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: ZMDYOMRYUFYOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.295263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1242216
• LogD (pH = 7.4): -0.5056989
• Log P: 0.51980954
• 摩尔折射率: 96.9559 cm^3
• 极化性: 37.746967 Å^3
• 极化表面积: 90.48 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: 3
• Log P: -0.26
• LOG S: -2.22
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7