5-(1-cyclopentyl-1H-pyrazol-3-yl)-4-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 781206
• 分子式: C22H24N6S
• 平均质量: 404.53116
• 单一同位素质量: 404.1783158
• SMILES: c1(c2nn(cc2)C2CCCC2)c(nc(s1)NCc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)C1CCCC1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H24N6S/c1-15-21(19-11-12-28(27-19)18-9-5-6-10-18)29-22(25-15)23-13-17-14-24-26-20(17)16-7-3-2-4-8-16/h2-4,7-8,11-12,14,18H,5-6,9-10,13H2,1H3,(H,23,25)(H,24,26)
• InChIKey: PLFPUWXBFJSFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentyl-1H-pyrazol-3-yl)-4-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 5-(1-cyclopentylpyrazol-3-yl)-4-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine
• 别名: 5-(1-cyclopentyl-1H-pyrazol-3-yl)-4-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• 摩尔折射率: 128.4541 cm^3
• 极化性: 46.371918 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.119503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.793466
• LogD (pH = 7.4): 4.7945004
• Log P: 4.794513

Provided by Chembridge

• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 4.63
• LOG S: -7.33