N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 534066
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H24N4OS/c1-4-5-15-19-14(9-23-15)16(22)18-10-17(6-7-17)11-21-13(3)8-12(2)20-21/h8-9H,4-7,10-11H2,1-3H3,(H,18,22)
• InChIKey: FCFBQKKIDBYTCS-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)-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.61005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4857705
• LogD (pH = 7.4): 2.4887576
• Log P: 2.488796
• 摩尔折射率: 103.0942 cm^3
• 极化性: 34.82173 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7