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

• ChemBase编号: 763641
• 分子式: C16H18FN7O
• 平均质量: 343.3588232
• 单一同位素质量: 343.15568645
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H18FN7O/c1-23(16(25)14-10-24(7-6-18)22-20-14)9-12-8-19-21-15(12)11-2-4-13(17)5-3-11/h2-5,8,10H,6-7,9,18H2,1H3,(H,19,21)
• InChIKey: MHKHSJUMJAAQHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.5304372
• 摩尔折射率: 103.2981 cm^3
• 极化性: 34.93582 Å^3
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.592439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3544135
• LogD (pH = 7.4): -1.5264868

Provided by Chembridge

• Log P: 0.15
• LOG S: -3.14
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2