1-(1-ethylpiperidin-4-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 561769
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H29N5O/c1-2-24-14-9-18(10-15-24)25-12-4-8-20(25)21(27)23-17-6-3-7-19(16-17)26-13-5-11-22-26/h3,5-7,11,13,16,18,20H,2,4,8-10,12,14-15H2,1H3,(H,23,27)
• InChIKey: ZRQJUEFVAFTCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1-ethyl-4-piperidinyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.168107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2788565
• LogD (pH = 7.4): 0.18722571
• Log P: 2.189641
• 摩尔折射率: 110.1977 cm^3
• 极化性: 42.306812 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.64
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4