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

• ChemBase编号: 472229
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cn2c(n1)SCC2)C(C)C
• InChI: InChI=1S/C15H21N5OS/c1-4-20-13(7-12(18-20)10(2)3)14(21)16-8-11-9-19-5-6-22-15(19)17-11/h7,9-10H,4-6,8H2,1-3H3,(H,16,21)
• InChIKey: BKTMIJBYXQWFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-isopropylpyrazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8774234
• LogD (pH = 7.4): 1.9189734
• Log P: 1.9195315
• 摩尔折射率: 99.7638 cm^3
• 极化性: 33.23434 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 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
• 可自由旋转的化学键: 5