1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 719720
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCC(C(=O)N2CCCC2)CC1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C19H28N6O/c1-15-11-18(16(2)25(15)24-13-20-21-14-24)12-22-9-5-17(6-10-22)19(26)23-7-3-4-8-23/h11,13-14,17H,3-10,12H2,1-2H3
• InChIKey: QXPLLRCOPXNIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4395175
• LogD (pH = 7.4): -1.7069385
• Log P: -0.49011657
• 摩尔折射率: 107.6478 cm^3
• 极化性: 38.61094 Å^3
• 极化表面积: 59.19 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: 0
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4