4-(1H-pyrazol-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase编号: 723005
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nc(cs1)CNC(=O)CCCc1c[nH]nc1)N1CCCC1
• Canonical SMILES: O=C(NCc1csc(n1)N1CCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H21N5OS/c21-14(5-3-4-12-8-17-18-9-12)16-10-13-11-22-15(19-13)20-6-1-2-7-20/h8-9,11H,1-7,10H2,(H,16,21)(H,17,18)
• InChIKey: UYGFTHPICRJWDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8833556
• LogD (pH = 7.4): 1.8838713
• Log P: 1.883878
• 摩尔折射率: 87.7156 cm^3
• 极化性: 32.726818 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.83
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7