4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 324034
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(C(=O)NCc2ccncc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(o1)c1n[nH]cc1)NCc1ccncc1
• InChI: InChI=1S/C19H22N6O2/c26-19(22-11-14-3-6-20-7-4-14)17-13-25(10-9-21-17)12-15-1-2-18(27-15)16-5-8-23-24-16/h1-8,17,21H,9-13H2,(H,22,26)(H,23,24)
• InChIKey: DTFKYBWOXLELRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.193599
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.462067
• LogD (pH = 7.4): -0.58872026
• Log P: 0.30969542
• 摩尔折射率: 101.0806 cm^3
• 极化性: 40.0757 Å^3
• 极化表面积: 99.08 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: 6
• 质子供体: 3
• Log P: 0.03
• LOG S: -1.91
• 极化表面积: 99.08 Å^2
• 可自由旋转的化学键: 6