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

• ChemBase编号: 562350
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(ncc(c1)CCNC(=O)[C@@H]1NCc2c(C1)cccc2)c1ccccc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21(20-12-17-6-4-5-7-18(17)14-23-20)22-11-10-16-13-24-25(15-16)19-8-2-1-3-9-19/h1-9,13,15,20,23H,10-12,14H2,(H,22,26)/t20-/m1/s1
• InChIKey: ACLMWRPTXOSFAZ-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-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: 15.435957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45931143
• LogD (pH = 7.4): 2.1805804
• Log P: 2.7771091
• 摩尔折射率: 102.8937 cm^3
• 极化性: 40.073235 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.02
• LOG S: -3.45
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5