4-(1H-pyrazol-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]benzamide

• ChemBase编号: 672791
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCN2c3c(CCC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H22N4O/c26-21(18-9-7-16(8-10-18)19-11-12-23-24-19)22-13-15-25-14-3-5-17-4-1-2-6-20(17)25/h1-2,4,6-12H,3,5,13-15H2,(H,22,26)(H,23,24)
• InChIKey: OADWYBQZIPDOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]benzamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.372696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7321029
• LogD (pH = 7.4): 3.7784202
• Log P: 3.7790437
• 摩尔折射率: 104.9129 cm^3
• 极化性: 40.07618 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.49
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5