1-ethyl-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 397450
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCN(CC1)Cc1cccc(c1)O)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-25-20(13-19(23-25)15(2)3)21(27)22-17-8-10-24(11-9-17)14-16-6-5-7-18(26)12-16/h5-7,12-13,15,17,26H,4,8-11,14H2,1-3H3,(H,22,27)
• InChIKey: BNDNGHDICZBDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[1-(3-hydroxybenzyl)piperidin-4-yl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.437066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15789725
• LogD (pH = 7.4): 1.9102154
• Log P: 2.393967
• 摩尔折射率: 119.4001 cm^3
• 极化性: 41.064636 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: 1.29
• LOG S: -2.42
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6