1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 441997
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H22N4OS/c1-9(2)12-8-13(20(4)19-12)16(21)18-11-6-5-7-14-15(11)17-10(3)22-14/h8-9,11H,5-7H2,1-4H3,(H,18,21)
• InChIKey: OJYXQYLOGIJQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.340372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6287756
• LogD (pH = 7.4): 2.6315048
• Log P: 2.6315398
• 摩尔折射率: 98.5414 cm^3
• 极化性: 32.897804 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.91
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3