2-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 758346
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(ncc(c1)CCNC(=O)C1N(Cc2c(C1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-25-16-19-8-6-5-7-18(19)13-21(25)22(27)23-12-11-17-14-24-26(15-17)20-9-3-2-4-10-20/h2-10,14-15,21H,11-13,16H2,1H3,(H,23,27)
• InChIKey: PQUOQDSLCBDJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.472806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6109911
• LogD (pH = 7.4): 3.0024297
• Log P: 3.160157
• 摩尔折射率: 108.1884 cm^3
• 极化性: 41.91878 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5