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

• ChemBase编号: 692939
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C19H27N5OS/c1-14-20-12-17(26-14)13-23-10-7-16(8-11-23)24-18(6-9-21-24)22-19(25)15-4-2-3-5-15/h6,9,12,15-16H,2-5,7-8,10-11,13H2,1H3,(H,22,25)
• InChIKey: WRHWAYHCAFNJED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40888926
• LogD (pH = 7.4): 1.3557578
• Log P: 2.062617
• 摩尔折射率: 115.1758 cm^3
• 极化性: 39.567455 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5