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

• ChemBase编号: 571397
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)c1cc(n[nH]1)C(C)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)c2[nH]nc(c2)C(C)C)sc2c1CCCC2
• InChI: InChI=1S/C17H22N4O2S/c1-9(2)11-8-12(21-20-11)15(22)19-17-14(16(23)18-3)10-6-4-5-7-13(10)24-17/h8-9H,4-7H2,1-3H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: IWSWQXZTEWGQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429172
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.9195447
• LogD (pH = 7.4): 3.9157126
• Log P: 3.919656
• 摩尔折射率: 96.6104 cm^3
• 极化性: 35.073406 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.9
• LOG S: -5.06
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4