[4-({1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 377753
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(C1)Cc1ccc(cc1)CO)C
• InChI: InChI=1S/C21H29N3O3/c1-3-27-11-10-24-20(12-16(2)22-24)21(26)23-9-8-19(14-23)13-17-4-6-18(15-25)7-5-17/h4-7,12,19,25H,3,8-11,13-15H2,1-2H3
• InChIKey: XWSNFJAYMJVMBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {4-[(1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6419889
• LogD (pH = 7.4): 1.6420939
• Log P: 1.6420952
• 摩尔折射率: 117.6188 cm^3
• 极化性: 40.248837 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.31
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8