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

• ChemBase编号: 755906
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N2C(c3c(CC2)ccc(c3)F)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1C)cc(cc2)F)CC(C)C
• InChI: InChI=1S/C20H26FN3O/c1-5-24-19(12-17(22-24)10-13(2)3)20(25)23-9-8-15-6-7-16(21)11-18(15)14(23)4/h6-7,11-14H,5,8-10H2,1-4H3
• InChIKey: NKBPZGDFZCDUPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8629615
• LogD (pH = 7.4): 3.8630388
• Log P: 3.8630397
• 摩尔折射率: 109.3847 cm^3
• 极化性: 36.74847 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4