N-(2,2-dimethylpropyl)-4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

• ChemBase编号: 614024
• 分子式: C17H22N4S2
• 平均质量: 346.51338
• 单一同位素质量: 346.12858872
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCC(C)(C)C)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1cscc1)NCC(C)(C)C
• InChI: InChI=1S/C17H22N4S2/c1-12-15(23-16(19-12)18-11-17(2,3)4)14-5-7-21(20-14)9-13-6-8-22-10-13/h5-8,10H,9,11H2,1-4H3,(H,18,19)
• InChIKey: OPGZLLRIOZDHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethylpropyl)-4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,2-dimethylpropyl)-4-methyl-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-(2,2-dimethylpropyl)-4-methyl-5-[1-(3-thienylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.470236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.504315
• LogD (pH = 7.4): 4.5052853
• Log P: 4.5052977
• 摩尔折射率: 108.8374 cm^3
• 极化性: 37.96752 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.64
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6