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

• ChemBase编号: 838826
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(C(=O)NCc2ccc(n3nccc3)cc2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H22N4O/c1-24-15-18-6-3-2-5-17(18)13-20(24)21(26)22-14-16-7-9-19(10-8-16)25-12-4-11-23-25/h2-12,20H,13-15H2,1H3,(H,22,26)
• InChIKey: HRHNNOSNNWXBRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.255634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3032206
• LogD (pH = 7.4): 2.7076268
• Log P: 2.8714957
• 摩尔折射率: 103.4334 cm^3
• 极化性: 40.070805 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: 2.36
• LOG S: -3.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4