1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 731182
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N8O/c28-19(26-8-6-17-16(11-26)9-20-21-17)13-27-18(22-23-24-27)12-25-7-5-14-3-1-2-4-15(14)10-25/h1-4,9H,5-8,10-13H2,(H,20,21)
• InChIKey: XKLOBTFKRLMWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 2-({1-[2-oxo-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-1H-tetrazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.9759445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3525687
• LogD (pH = 7.4): 0.0028015685
• Log P: 0.0098746475
• 摩尔折射率: 118.6242 cm^3
• 极化性: 39.18015 Å^3
• 极化表面积: 95.83 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: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.54
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4