5-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 365474
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5O2/c25-17-10-16(22-23-17)19(26)21-11-14-6-3-8-20-18(14)24-9-7-13-4-1-2-5-15(13)12-24/h1-6,8,10H,7,9,11-12H2,(H,21,26)(H2,22,23,25)
• InChIKey: QGMLLIXMNUSCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9310827
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.019534485
• LogD (pH = 7.4): -0.0109706465
• Log P: 0.0018358605
• 摩尔折射率: 110.7858 cm^3
• 极化性: 36.675766 Å^3
• 极化表面积: 86.36 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: 3
• Log P: 0.98
• LOG S: -2.58
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 4