N-{[1-(pyridazine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 597429
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)c2cnncc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C20H21N5O2/c26-19(18-10-15-5-1-2-6-17(15)24-18)21-11-14-4-3-9-25(13-14)20(27)16-7-8-22-23-12-16/h1-2,5-8,10,12,14,24H,3-4,9,11,13H2,(H,21,26)
• InChIKey: XTDSQMOZINSQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridazine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(pyridazine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-{[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4789085
• LogD (pH = 7.4): 0.47891113
• Log P: 0.4789153
• 摩尔折射率: 103.8155 cm^3
• 极化性: 39.334545 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.39
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4