N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 579825
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCCSCc1ccccc1F
• InChI: InChI=1S/C18H22FN3OS/c19-15-8-3-1-6-13(15)12-24-11-5-10-20-18(23)17-14-7-2-4-9-16(14)21-22-17/h1,3,6,8H,2,4-5,7,9-12H2,(H,20,23)(H,21,22)
• InChIKey: DMVQELQHDSBSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.062665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7255735
• LogD (pH = 7.4): 3.7255769
• Log P: 3.7255778
• 摩尔折射率: 97.5777 cm^3
• 极化性: 36.151787 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.26
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7