1-(1H-pyrazole-3-carbonyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 846614
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4ncsc4)ccc3)CC2)n[nH]cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1n[nH]cc1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H19N5O2S/c25-18(22-15-3-1-2-14(10-15)17-11-27-12-20-17)13-5-8-24(9-6-13)19(26)16-4-7-21-23-16/h1-4,7,10-13H,5-6,8-9H2,(H,21,23)(H,22,25)
• InChIKey: JVILGYXQOIEVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazole-3-carbonyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1H-pyrazole-3-carbonyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1H-pyrazol-3-ylcarbonyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.32231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.160478
• LogD (pH = 7.4): 2.1600375
• Log P: 2.1605535
• 摩尔折射率: 104.877 cm^3
• 极化性: 39.823124 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.61
• LOG S: -2.5
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4