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

• ChemBase编号: 596156
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)cccc2)CC(C)C
• InChI: InChI=1S/C19H25N3O/c1-4-22-18(12-17(20-22)11-14(2)3)19(23)21-10-9-15-7-5-6-8-16(15)13-21/h5-8,12,14H,4,9-11,13H2,1-3H3
• InChIKey: FWDGDXJOMDMSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-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): 3.3036842
• LogD (pH = 7.4): 3.3037617
• Log P: 3.3037627
• 摩尔折射率: 104.7495 cm^3
• 极化性: 35.24934 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: 2.47
• LOG S: -3.58
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4