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

• ChemBase编号: 417972
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC=C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H26N6O/c1-2-3-5-18(26)23-12-8-15(9-13-23)19-22-21-17(25(19)16-6-7-16)14-24-11-4-10-20-24/h2,4,10-11,15-16H,1,3,5-9,12-14H2
• InChIKey: FSOSWXLTRUQCFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9310623
• LogD (pH = 7.4): 0.93133104
• Log P: 0.93133444
• 摩尔折射率: 112.4911 cm^3
• 极化性: 37.80717 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.63
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7