N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 347549
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(n2c(nc1C)scc2)C(=O)Nc1n(ncc1C)C(C1CC1)C
• Canonical SMILES: Cc1cnn(c1NC(=O)c1c(C)nc2n1ccs2)C(C1CC1)C
• InChI: InChI=1S/C16H19N5OS/c1-9-8-17-21(11(3)12-4-5-12)14(9)19-15(22)13-10(2)18-16-20(13)6-7-23-16/h6-8,11-12H,4-5H2,1-3H3,(H,19,22)
• InChIKey: QQDVLDFQOAHAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.408813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1636972
• LogD (pH = 7.4): 2.1642244
• Log P: 2.1642315
• 摩尔折射率: 113.0736 cm^3
• 极化性: 33.373024 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.32
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4