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

• ChemBase编号: 524975
• 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)NCc2nc3n(c2)CCS3)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCc1nc2n(c1)CCS2)C)C
• InChI: InChI=1S/C17H21N7OS/c1-10-15(11(2)22(3)20-10)13-7-14(23(4)21-13)16(25)18-8-12-9-24-5-6-26-17(24)19-12/h7,9H,5-6,8H2,1-4H3,(H,18,25)
• InChIKey: LUXWKWSFDGXUON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93663514
• LogD (pH = 7.4): 0.9791285
• Log P: 0.9796984
• 摩尔折射率: 124.6311 cm^3
• 极化性: 38.988377 Å^3
• 极化表面积: 82.56 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: -0.25
• LOG S: -3.0
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 4