1-[(3-methylpyridin-2-yl)methyl]-4-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase编号: 449984
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H21N5OS/c1-14-4-2-6-20-16(14)13-23-7-9-24(10-8-23)19(25)15-12-21-22-18(15)17-5-3-11-26-17/h2-6,11-12H,7-10,13H2,1H3,(H,21,22)
• InChIKey: AINQVXSIYDMVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.091791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8167527
• LogD (pH = 7.4): 2.3133574
• Log P: 2.3344595
• 摩尔折射率: 103.2961 cm^3
• 极化性: 40.05662 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.27
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4