N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 546228
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-18-11-10-16(14-6-2-1-3-7-14)24-25(18)13-12-21-20(27)19-15-8-4-5-9-17(15)22-23-19/h1-3,6-7,10-11H,4-5,8-9,12-13H2,(H,21,27)(H,22,23)
• InChIKey: MGXXWPNNGUHEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.056164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3659737
• LogD (pH = 7.4): 2.365977
• Log P: 2.365978
• 摩尔折射率: 104.4933 cm^3
• 极化性: 38.071526 Å^3
• 极化表面积: 90.45 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: 0.95
• LOG S: -2.66
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5