1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 779382
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H23N5OS/c24-18(17-13-16(20-21-17)14-1-5-19-6-2-14)23-9-7-22(8-10-23)15-3-11-25-12-4-15/h1-2,5-6,13,15H,3-4,7-12H2,(H,20,21)
• InChIKey: IWZZNVCVRUSPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-4-(thian-4-yl)piperazine
• 别名: 1-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 9.316937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1177078
• LogD (pH = 7.4): 0.5716648
• Log P: 0.83472025
• 摩尔折射率: 101.6052 cm^3
• 极化性: 39.733192 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3