(3R)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 519452
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1(ncc(c1)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H21FN4O/c1-25(21(27)20-10-16-4-2-3-5-17(16)12-23-20)13-15-11-24-26(14-15)19-8-6-18(22)7-9-19/h2-9,11,14,20,23H,10,12-13H2,1H3/t20-/m1/s1
• InChIKey: BPZMWNPFMRZWHE-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51018316
• LogD (pH = 7.4): 2.2351792
• Log P: 2.8548257
• 摩尔折射率: 103.2518 cm^3
• 极化性: 39.693527 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.04
• LOG S: -3.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4