(3E)-1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pent-3-en-1-one

• ChemBase编号: 450606
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)C/C=C/C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N6O/c1-2-3-4-18(26)24-10-7-15(8-11-24)19-22-21-17(25(19)16-5-6-16)13-23-12-9-20-14-23/h2-3,9,12,14-16H,4-8,10-11,13H2,1H3/b3-2+
• InChIKey: YFUDOBXVSCSIND-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pent-3-en-1-one
• IUPAC传统名: (3E)-1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pent-3-en-1-one
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3E)-pent-3-enoyl]piperidine

理论计算性质

JChem

• Log P: 0.55074674
• 摩尔折射率: 102.5117 cm^3
• 极化性: 37.813354 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.025291873
• LogD (pH = 7.4): 0.49003786

Provided by Chembridge

• Log P: 0.69
• LOG S: -2.37
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0