N-(1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 676196
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(cs2)c2ccccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N5OS/c28-22(17-6-7-17)25-20-8-11-23-27(20)18-9-12-26(13-10-18)14-21-24-19(15-29-21)16-4-2-1-3-5-16/h1-5,8,11,15,17-18H,6-7,9-10,12-14H2,(H,25,28)
• InChIKey: XDQJNTYWVWASBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.011647
• LogD (pH = 7.4): 2.6577494
• Log P: 3.0242176
• 摩尔折射率: 125.8402 cm^3
• 极化性: 45.054142 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -6.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6