N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 774537
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(c2ncccc2)CCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCCN(C1)c1ccccn1)C
• InChI: InChI=1S/C20H29N5O/c1-4-25-16(3)18(15(2)23-25)10-12-22-20(26)17-8-7-13-24(14-17)19-9-5-6-11-21-19/h5-6,9,11,17H,4,7-8,10,12-14H2,1-3H3,(H,22,26)
• InChIKey: DQRAVGHZAVVVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3505028
• LogD (pH = 7.4): 2.188847
• Log P: 2.2325602
• 摩尔折射率: 116.3508 cm^3
• 极化性: 39.308456 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.22
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6