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

• ChemBase编号: 520318
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC=C)CC1)C)Cn1nccc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H24N6O/c1-3-4-6-16(24)22-11-7-14(8-12-22)17-20-19-15(21(17)2)13-23-10-5-9-18-23/h3,5,9-10,14H,1,4,6-8,11-13H2,2H3
• InChIKey: LCBIYZPNDIVPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-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-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pent-4-en-1-one
• 别名: 4-[4-methyl-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): 0.46547967
• LogD (pH = 7.4): 0.46576625
• Log P: 0.46576992
• 摩尔折射率: 105.2799 cm^3
• 极化性: 34.85523 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.46
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6