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

• ChemBase编号: 457536
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1n[nH]c2c1CCCC2)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H22F3N5O/c1-10(9-25-14(17(18,19)20)7-11(2)24-25)8-21-16(26)15-12-5-3-4-6-13(12)22-23-15/h7,10H,3-6,8-9H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: SZERICWWFQXAHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.061231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6516714
• LogD (pH = 7.4): 2.6520228
• Log P: 2.6520283
• 摩尔折射率: 103.5791 cm^3
• 极化性: 33.19928 Å^3
• 极化表面积: 75.6 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: 2.37
• LOG S: -3.92
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6