N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 544251
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1ncnn1CC)C1CC1
• Canonical SMILES: CCn1ncnc1C(C1CC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H19N7S/c1-4-21-12(15-7-16-21)10(9-5-6-9)17-14-18-13-11(22-14)8(2)19-20(13)3/h7,9-10H,4-6H2,1-3H3,(H,17,18)
• InChIKey: PILZYTCVWZQABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 极化性: 32.224766 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.990366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7285532
• LogD (pH = 7.4): 1.7290474
• Log P: 1.7290645
• 摩尔折射率: 108.9458 cm^3

Provided by Chembridge

• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.99