3-({1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 464508
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)[C@H]2N(CCC2)C)CC1)c1ccccc1
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-23-11-5-8-17(23)19(26)24-12-9-15(10-13-24)14-18-21-22-20(27)25(18)16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,22,27)/t17-/m0/s1
• InChIKey: JQLHQALLRGUQHV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl}methyl)-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[(1-{[(2S)-1-methylpyrrolidin-2-yl]carbonyl}piperidin-4-yl)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.6525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8145623
• LogD (pH = 7.4): 0.95452166
• Log P: 1.6001236
• 摩尔折射率: 103.1278 cm^3
• 极化性: 39.72198 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.97
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4