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

• ChemBase编号: 494371
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cn2c(n1)SCC2)C)C
• InChI: InChI=1S/C15H21N5OS/c1-10(2)6-11-7-13(19(3)18-11)14(21)16-8-12-9-20-4-5-22-15(20)17-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,21)
• InChIKey: QCGZEROPONOVGR-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-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.252814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7092009
• LogD (pH = 7.4): 1.7507669
• Log P: 1.751325
• 摩尔折射率: 99.5903 cm^3
• 极化性: 33.234745 Å^3
• 极化表面积: 64.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.08
• 极化表面积: 64.74 Å^2