N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 785907
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c([nH]nc1)c1ccccc1)CN(C(=O)CCc1c2c(n[nH]1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1cn[nH]c1c1ccccc1)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H25N5O/c1-26(14-16-13-22-25-21(16)15-7-3-2-4-8-15)20(27)12-11-19-17-9-5-6-10-18(17)23-24-19/h2-4,7-8,13H,5-6,9-12,14H2,1H3,(H,22,25)(H,23,24)
• InChIKey: GRWFIOXTUHFDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-2H-pyrazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.480835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6853197
• LogD (pH = 7.4): 2.6862562
• Log P: 2.6863036
• 摩尔折射率: 107.6732 cm^3
• 极化性: 41.377205 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6