1-(difluoromethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 671992
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: c1(nn(cc1)C(F)F)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C17H20F2N4O/c1-21-10-13-6-4-3-5-12(13)9-14(21)11-22(2)16(24)15-7-8-23(20-15)17(18)19/h3-8,14,17H,9-11H2,1-2H3
• InChIKey: LORGLBBIOHGUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-(difluoromethyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8476073
• LogD (pH = 7.4): 2.4913642
• Log P: 2.85448
• 摩尔折射率: 99.0816 cm^3
• 极化性: 32.71634 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.59
• LOG S: -2.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4