1-(2-aminoethyl)-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 325414
• 分子式: C14H20F3N7O
• 平均质量: 359.3501096
• 单一同位素质量: 359.16814296
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1nnn(c1)CCN)C)C(F)(F)F
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C14H20F3N7O/c1-9(7-24-12(14(15,16)17)5-10(2)21-24)6-19-13(25)11-8-23(4-3-18)22-20-11/h5,8-9H,3-4,6-7,18H2,1-2H3,(H,19,25)
• InChIKey: VHGUBTYVPQMYPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.729576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.618817
• LogD (pH = 7.4): -1.7903657
• Log P: 0.3814969
• 摩尔折射率: 107.5882 cm^3
• 极化性: 31.080593 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.08
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 8