N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 418774
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c12nc(cn1CCS2)CNC(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C15H21N5OS/c1-10-13(11(2)19(3)18-10)4-5-14(21)16-8-12-9-20-6-7-22-15(20)17-12/h9H,4-8H2,1-3H3,(H,16,21)
• InChIKey: XWEKXZHXFZHODZ-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}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.09626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97891533
• LogD (pH = 7.4): 1.0229064
• Log P: 1.0234956
• 摩尔折射率: 99.7384 cm^3
• 极化性: 33.360943 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: -0.19
• LOG S: -2.68
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5