N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 636370
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C19H21N5O/c1-23-17-9-5-3-7-15(17)18(22-23)19(25)21-12-14-6-2-4-8-16(14)24-11-10-20-13-24/h2,4,6,8,10-11,13H,3,5,7,9,12H2,1H3,(H,21,25)
• InChIKey: SWANKPNLRDPGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.277651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0904393
• LogD (pH = 7.4): 2.5328846
• Log P: 2.565258
• 摩尔折射率: 118.6392 cm^3
• 极化性: 36.7368 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.14
• LOG S: -3.47
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4