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

• ChemBase编号: 598006
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N8O/c1-2-26-11-15(10-21-26)9-20-19(28)14-27-18(22-23-24-27)13-25-8-7-16-5-3-4-6-17(16)12-25/h3-6,10-11H,2,7-9,12-14H2,1H3,(H,20,28)
• InChIKey: BSUGPOUARDDVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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-ethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.708118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17306179
• LogD (pH = 7.4): 0.52842253
• Log P: 0.53549445
• 摩尔折射率: 130.3946 cm^3
• 极化性: 39.823696 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: 0.93
• LOG S: -3.1
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6