N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 520919
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(c2cc(n(n2)C)C(=O)NCc2n3c(=NCC3)sc2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCc1csc2=NCCn12)C)C
• InChI: InChI=1S/C17H21N7OS/c1-10-15(11(2)22(3)20-10)13-7-14(23(4)21-13)16(25)19-8-12-9-26-17-18-5-6-24(12)17/h7,9H,5-6,8H2,1-4H3,(H,19,25)
• InChIKey: PWIRNABVEBSHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.638333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30200374
• LogD (pH = 7.4): 0.23704977
• Log P: 0.2509952
• 摩尔折射率: 126.5353 cm^3
• 极化性: 39.10228 Å^3
• 极化表面积: 80.34 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.96
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4