2-(4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 357581
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C19H22FN7O/c20-15-3-1-2-14(10-15)16-11-22-24-18(16)13-4-7-26(8-5-13)19(28)17-12-27(9-6-21)25-23-17/h1-3,10-13H,4-9,21H2,(H,22,24)
• InChIKey: ILCBYYAGICNSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-[4-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.982647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8856249
• LogD (pH = 7.4): -1.0578148
• Log P: 1.1144369
• 摩尔折射率: 115.5481 cm^3
• 极化性: 39.734253 Å^3
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.2
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 5