N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 658705
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H19N5OS/c1-19-12-5-3-2-4-11(12)13(18-19)14(21)16-8-10-9-20-6-7-22-15(20)17-10/h9H,2-8H2,1H3,(H,16,21)
• InChIKey: MOGHKEQJKLCSLE-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-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.12764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8279885
• LogD (pH = 7.4): 1.8694712
• Log P: 1.8700283
• 摩尔折射率: 98.4865 cm^3
• 极化性: 32.443924 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.45
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3