N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 819329
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H19N5OS/c1-3-4-19-10(2)12(8-16-19)13(20)15-7-11-9-18-5-6-21-14(18)17-11/h8-9H,3-7H2,1-2H3,(H,15,20)
• InChIKey: KOMIOTPCWVZSAC-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}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5818615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.304639
• LogD (pH = 7.4): 1.3461639
• Log P: 1.3467218
• 摩尔折射率: 95.7671 cm^3
• 极化性: 31.400478 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: 0.97
• LOG S: -2.26
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5