N-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 331300
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H28N4OS/c1-15-6-7-18(26-15)14-23-12-9-17(10-13-23)24-19(8-11-21-24)22-20(25)16-4-2-3-5-16/h6-8,11,16-17H,2-5,9-10,12-14H2,1H3,(H,22,25)
• InChIKey: ZOQHGYHJXNDMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-(1-{1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6007645
• LogD (pH = 7.4): 2.2652268
• Log P: 3.7070622
• 摩尔折射率: 117.6888 cm^3
• 极化性: 40.430534 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5