2-(ethylamino)-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 503517
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2ccccc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C18H21N5OS/c1-4-19-18-20-12(2)16(25-18)17(24)23(3)11-14-10-15(22-21-14)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: QTPIGQZHEGODBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.089467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6890996
• LogD (pH = 7.4): 2.6894066
• Log P: 2.6894107
• 摩尔折射率: 101.8712 cm^3
• 极化性: 38.55288 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6