N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 606184
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)c2c(C)nc3n2ccs3)CC1)C
• InChI: InChI=1S/C17H21N5OS/c1-11-8-12(2)22(20-11)10-17(4-5-17)9-18-15(23)14-13(3)19-16-21(14)6-7-24-16/h6-8H,4-5,9-10H2,1-3H3,(H,18,23)
• InChIKey: GCDZAWNQWNSFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.770917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0434697
• LogD (pH = 7.4): 1.0473107
• Log P: 1.0473598
• 摩尔折射率: 116.5126 cm^3
• 极化性: 35.02542 Å^3
• 极化表面积: 64.22 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: 2.96
• LOG S: -4.23
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5