1-ethyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 613282
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nn(cc1)CC)C(=O)NCC1CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H24N4O2/c1-2-22-9-7-17(20-22)18(24)19-11-15-6-8-21(13-15)12-14-4-3-5-16(23)10-14/h3-5,7,9-10,15,23H,2,6,8,11-13H2,1H3,(H,19,24)
• InChIKey: HJBQOLGOERSHEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.468189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0499022
• LogD (pH = 7.4): 0.711739
• Log P: 1.4852664
• 摩尔折射率: 105.4759 cm^3
• 极化性: 35.626503 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.56
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6