1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 591735
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H24N6O2S/c1-21-12-19-20-17(21)26-15-5-4-13(25-15)10-22-9-6-18-14(11-22)16(24)23-7-2-3-8-23/h4-5,12,14,18H,2-3,6-11H2,1H3
• InChIKey: BWBCJLFUYFGYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0889552
• LogD (pH = 7.4): -0.34961122
• Log P: 0.2821523
• 摩尔折射率: 102.2119 cm^3
• 极化性: 38.810284 Å^3
• 极化表面积: 79.43 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.79
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5