N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 340466
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N8O/c1-15-10-17(3)28(24-15)11-16(2)22-21(30)14-29-20(23-25-26-29)13-27-9-8-18-6-4-5-7-19(18)12-27/h4-7,10,16H,8-9,11-14H2,1-3H3,(H,22,30)
• InChIKey: UJMBWTHVMPVYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.850117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63812166
• LogD (pH = 7.4): 0.9963324
• Log P: 1.0034407
• 摩尔折射率: 139.2824 cm^3
• 极化性: 43.42414 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.23
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7