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

• ChemBase编号: 758206
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H22N4O/c22-21(26)20-12-18-7-1-2-8-19(18)15-24(20)13-16-5-3-6-17(11-16)14-25-10-4-9-23-25/h1-11,20H,12-15H2,(H2,22,26)
• InChIKey: FZAJXPFFYFNVML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9346895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3489913
• LogD (pH = 7.4): 2.6066992
• Log P: 2.7143342
• 摩尔折射率: 113.691 cm^3
• 极化性: 39.298298 Å^3
• 极化表面积: 64.15 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: 1.52
• LOG S: -3.02
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5