3-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 403235
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)c1c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)Nc1sc2c(c1C(=O)NC)CCCC2)C
• InChI: InChI=1S/C18H24N4O2S/c1-4-9-22-10-13(11(2)21-22)16(23)20-18-15(17(24)19-3)12-7-5-6-8-14(12)25-18/h10H,4-9H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: LLEVRARTKWZQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.353388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.759014
• LogD (pH = 7.4): 3.7590916
• Log P: 3.759139
• 摩尔折射率: 112.0201 cm^3
• 极化性: 36.826527 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5