N-ethyl-4-[5-(4-phenylbutanamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 569358
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-2-22-21(28)25-15-12-18(13-16-25)26-19(11-14-23-26)24-20(27)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,2,6,9-10,12-13,15-16H2,1H3,(H,22,28)(H,24,27)
• InChIKey: JEEURMSNRKRNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[5-(4-phenylbutanamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[5-(4-phenylbutanamido)pyrazol-1-yl]piperidine-1-carboxamide
• 别名: N-ethyl-4-{5-[(4-phenylbutanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.506763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9521486
• LogD (pH = 7.4): 1.9522221
• Log P: 1.9522233
• 摩尔折射率: 121.0459 cm^3
• 极化性: 41.64723 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -6.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6