N-{1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 846757
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(n(ncc1)C1CCN(Cc2ncsc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C18H25N5OS/c24-18(14-3-1-2-4-14)21-17-5-8-20-23(17)16-6-9-22(10-7-16)11-15-12-25-13-19-15/h5,8,12-14,16H,1-4,6-7,9-11H2,(H,21,24)
• InChIKey: SJJLVZZEVPDDHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.7747995
• Log P: 1.8885847
• 摩尔折射率: 110.4288 cm^3
• 极化性: 37.809113 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.441431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49736106

Provided by Chembridge

• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1