5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 790691
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(C(=O)N2Cc3c(nc(s3)N)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C14H19N5OS/c1-3-5-19-9(2)10(7-16-19)13(20)18-6-4-11-12(8-18)21-14(15)17-11/h7H,3-6,8H2,1-2H3,(H2,15,17)
• InChIKey: GVRSZGKXPPXVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(5-methyl-1-propylpyrazole-4-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1930186
• LogD (pH = 7.4): 1.2183974
• Log P: 1.2187313
• 摩尔折射率: 94.7661 cm^3
• 极化性: 30.540749 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.75
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3