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

• ChemBase编号: 413630
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H21N5O/c1-13-20-10-11-24(13)15-8-6-14(7-9-15)12-21-19(25)18-16-4-2-3-5-17(16)22-23-18/h6-11H,2-5,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: CKCFYNGYESJWFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.424198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.256327
• LogD (pH = 7.4): 2.0743606
• Log P: 2.2086198
• 摩尔折射率: 107.6581 cm^3
• 极化性: 36.735577 Å^3
• 极化表面积: 75.6 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: 3.25
• LOG S: -5.57
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4