4-ethyl-3-{1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 822208
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2N(CC=C)CCC2)CC1)CC
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H27N5O2/c1-3-9-20-10-5-6-14(20)16(23)21-11-7-13(8-12-21)15-18-19-17(24)22(15)4-2/h3,13-14H,1,4-12H2,2H3,(H,19,24)
• InChIKey: NSZDWFONUPDNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(1-allylpyrrolidin-2-yl)carbonyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.510447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2612928
• LogD (pH = 7.4): 0.45898664
• Log P: 0.9746478
• 摩尔折射率: 92.6864 cm^3
• 极化性: 35.440094 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.63
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5