2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 824580
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n12c(nnc1CCC2)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H21N5O/c1-21-11-13-6-3-2-5-12(13)9-14(21)17(23)18-10-16-20-19-15-7-4-8-22(15)16/h2-3,5-6,14H,4,7-11H2,1H3,(H,18,23)
• InChIKey: HLZQWEZBCDHZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.97884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94328666
• LogD (pH = 7.4): 0.26091436
• Log P: 0.35366577
• 摩尔折射率: 89.8024 cm^3
• 极化性: 33.54585 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3