N-ethyl-4-methyl-5-[3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 656510
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2sccc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccs1)C
• InChI: InChI=1S/C17H19N5OS2/c1-3-18-17-19-10(2)15(25-17)16(23)22-7-6-12-11(9-22)14(21-20-12)13-5-4-8-24-13/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: WNNYGGDUFVBNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[3-(thiophen-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-{[3-(2-thienyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.888884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2775455
• LogD (pH = 7.4): 2.277742
• Log P: 2.2777457
• 摩尔折射率: 102.1811 cm^3
• 极化性: 38.36203 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.92
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4