3-(pyridin-2-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 747460
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1ccccn1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c1-15(13-26-11-9-16-6-2-3-7-17(16)14-26)23-21(27)20-12-19(24-25-20)18-8-4-5-10-22-18/h2-8,10,12,15H,9,11,13-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: PRRJGLIWHJRIAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.888246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4294424
• LogD (pH = 7.4): 2.1375208
• Log P: 2.4182315
• 摩尔折射率: 106.1934 cm^3
• 极化性: 41.414406 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.7
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5