3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 648210
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-24-10-4-7-19(24)17-13-18(23-22-17)20(26)21-9-12-25-11-8-15-5-2-3-6-16(15)14-25/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: MPHAMUMJJHJXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.38168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36278272
• LogD (pH = 7.4): 1.9772105
• Log P: 2.184886
• 摩尔折射率: 103.8365 cm^3
• 极化性: 39.919025 Å^3
• 极化表面积: 65.95 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: 2
• Log P: 1.15
• LOG S: -2.73
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5