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

• ChemBase编号: 836736
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)C/C=C/CC)CC1)Cn1cncc1)C
• Canonical SMILES: CC/C=C/CC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H26N6O/c1-3-4-5-6-17(25)24-10-7-15(8-11-24)18-21-20-16(22(18)2)13-23-12-9-19-14-23/h4-5,9,12,14-15H,3,6-8,10-11,13H2,1-2H3/b5-4+
• InChIKey: CYTJETADJGGFOS-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0042717475
• LogD (pH = 7.4): 0.46904138
• Log P: 0.5297509
• 摩尔折射率: 99.9015 cm^3
• 极化性: 36.698826 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: 1.24
• LOG S: -2.76
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6