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

• ChemBase编号: 367306
• 分子式: C21H22N6S
• 平均质量: 390.50458
• 单一同位素质量: 390.16266573
• SMILES: c1(c2nn(cc2)CC2CC2)c(nc(s1)NCc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)CC1CC1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22N6S/c1-14-20(18-9-10-27(26-18)13-15-7-8-15)28-21(24-14)22-11-17-12-23-25-19(17)16-5-3-2-4-6-16/h2-6,9-10,12,15H,7-8,11,13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: INSBERXOAFUWGK-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.1197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2193394
• LogD (pH = 7.4): 4.2203755
• Log P: 4.220389
• 摩尔折射率: 123.9829 cm^3
• 极化性: 44.526882 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 4.13
• LOG S: -6.93
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7