2-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 544245
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H19N3O4/c25-21(24-8-7-14-3-1-2-4-15(14)11-24)18-9-16(22-23-18)12-26-17-5-6-19-20(10-17)28-13-27-19/h1-6,9-10H,7-8,11-13H2,(H,22,23)
• InChIKey: MMHFYCQBMCRLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 10.077967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8356583
• LogD (pH = 7.4): 2.8347821
• Log P: 2.8356707
• 摩尔折射率: 102.8876 cm^3
• 极化性: 38.957443 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.54
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4