N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 607871
• 分子式: C15H22F3N5O
• 平均质量: 345.3632896
• 单一同位素质量: 345.17764501
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H22F3N5O/c1-22-4-6-23(7-5-22)10-14(2-3-14)9-19-13(24)11-8-12(21-20-11)15(16,17)18/h8H,2-7,9-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: VYZCFVLWAPSDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.706152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7982656
• LogD (pH = 7.4): -0.079254314
• Log P: 0.29003766
• 摩尔折射率: 85.0914 cm^3
• 极化性: 31.176508 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.8
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6