2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 769677
• 分子式: C20H20F3N7O
• 平均质量: 431.4143096
• 单一同位素质量: 431.16814296
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20F3N7O/c21-20(22,23)19(16-7-3-4-9-24-16)25-18(31)13-30-17(26-27-28-30)12-29-10-8-14-5-1-2-6-15(14)11-29/h1-7,9,19H,8,10-13H2,(H,25,31)
• InChIKey: PWNDHRJCQMGGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.929016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4109623
• LogD (pH = 7.4): 1.7631705
• Log P: 1.7816784
• 摩尔折射率: 119.2589 cm^3
• 极化性: 39.647923 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.8
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6