N-{2-oxo-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl}pyridine-3-carboxamide

• ChemBase编号: 496740
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)c2cnccc2)cc3)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)C1CC(=O)Nc2c1ccc(c2)NC(=O)c1cccnc1
• InChI: InChI=1S/C21H19N5O2/c1-2-8-26-13-15(12-23-26)18-10-20(27)25-19-9-16(5-6-17(18)19)24-21(28)14-4-3-7-22-11-14/h2-7,9,11-13,18H,1,8,10H2,(H,24,28)(H,25,27)
• InChIKey: VGHQTRBWSIYKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-oxo-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-oxo-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-3,4-dihydro-1H-quinolin-7-yl}pyridine-3-carboxamide
• 别名: N-[4-(1-allyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.696664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9667437
• LogD (pH = 7.4): 1.9707112
• Log P: 1.9707642
• 摩尔折射率: 120.2722 cm^3
• 极化性: 39.712677 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.0
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5