7-fluoro-1-methyl-2-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 617233
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C(=O)N2C(c3c(CC2)ccc(c3)F)C)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCc2c(C1C)cc(cc2)F)C
• InChI: InChI=1S/C18H22FN3O/c1-11(2)8-15-10-17(21-20-15)18(23)22-7-6-13-4-5-14(19)9-16(13)12(22)3/h4-5,9-12H,6-8H2,1-3H3,(H,20,21)
• InChIKey: SNIDYNFKAZHFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-2-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-fluoro-1-methyl-2-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 7-fluoro-2-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 9.74414
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3824174
• LogD (pH = 7.4): 3.3806405
• Log P: 3.3825557
• 摩尔折射率: 89.4201 cm^3
• 极化性: 33.153255 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.75
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3