4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-3-fluoropyridine

• ChemBase编号: 660010
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(F)cncc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccncc1F)Cn1cncc1
• InChI: InChI=1S/C19H22FN7O/c1-2-27-17(12-25-10-7-22-13-25)23-24-18(27)14-4-8-26(9-5-14)19(28)15-3-6-21-11-16(15)20/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3
• InChIKey: NSZPURKZFGJVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-3-fluoropyridine
• IUPAC传统名: 4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-3-fluoropyridine
• 别名: 4-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-3-fluoropyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.53205377
• LogD (pH = 7.4): -0.06726696
• Log P: -0.006557394
• 摩尔折射率: 103.8336 cm^3
• 极化性: 37.790993 Å^3
• 极化表面积: 81.73 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: 0
• Log P: -1.04
• LOG S: -2.42
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5