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

• ChemBase编号: 645005
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H22N4OS/c1-9(2)15-17-10(3)14(22-15)16(21)20(4)8-12-7-13(19-18-12)11-5-6-11/h7,9,11H,5-6,8H2,1-4H3,(H,18,19)
• InChIKey: UNBNCEFTSJHIGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.067915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2937112
• LogD (pH = 7.4): 2.2938848
• Log P: 2.2938871
• 摩尔折射率: 88.2768 cm^3
• 极化性: 32.984493 Å^3
• 极化表面积: 61.88 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: 2.49
• LOG S: -3.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5