N-{[1-(6-cyanopyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 366535
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C(=O)c2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N6O2/c22-10-16-8-7-15(12-23-16)21(29)27-9-3-4-14(13-27)11-24-20(28)19-17-5-1-2-6-18(17)25-26-19/h1-2,5-8,12,14H,3-4,9,11,13H2,(H,24,28)(H,25,26)
• InChIKey: YRQKMDNGNHHEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(6-cyanopyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[1-(6-cyanopyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• 别名: N-({1-[(6-cyanopyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3907009
• LogD (pH = 7.4): 1.3845373
• Log P: 1.3907808
• 摩尔折射率: 107.9809 cm^3
• 极化性: 41.17711 Å^3
• 极化表面积: 114.77 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.64
• 极化表面积: 114.77 Å^2
• 可自由旋转的化学键: 4