N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 533207
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H23N5O2/c25-18-13-15-12-16(2-3-17(15)22-18)21-19(26)23-9-4-14(5-10-23)6-11-24-8-1-7-20-24/h1-3,7-8,12,14H,4-6,9-11,13H2,(H,21,26)(H,22,25)
• InChIKey: LBYDQDGWLHTMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-oxo-1,3-dihydroindol-5-yl)-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.976399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4883893
• LogD (pH = 7.4): 1.4885225
• Log P: 1.4885254
• 摩尔折射率: 112.8384 cm^3
• 极化性: 37.149906 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.39
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4