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

• ChemBase编号: 615372
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: c1(ncc(s1)CN1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)N(C)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H27N5S/c1-15-6-8-16(9-7-15)19-12-23-24-20(19)17-5-4-10-26(13-17)14-18-11-22-21(27-18)25(2)3/h6-9,11-12,17H,4-5,10,13-14H2,1-3H3,(H,23,24)
• InChIKey: FTGHCQRBTFNQGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0026342
• LogD (pH = 7.4): 2.6617405
• Log P: 4.1177926
• 摩尔折射率: 114.0012 cm^3
• 极化性: 43.80958 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.457661

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.6
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5