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

• ChemBase编号: 662978
• 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)NCCc1nc(c[nH]1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C19H24N8O/c1-14-10-21-17(22-14)6-8-20-19(28)13-27-18(23-24-25-27)12-26-9-7-15-4-2-3-5-16(15)11-26/h2-5,10H,6-9,11-13H2,1H3,(H,20,28)(H,21,22)
• InChIKey: PRIYLUFYXYOMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.243228
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1448044
• LogD (pH = 7.4): 0.027384572
• Log P: 0.07390576
• 摩尔折射率: 118.3153 cm^3
• 极化性: 39.837116 Å^3
• 极化表面积: 104.62 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: 2
• Log P: 0.37
• LOG S: -3.24
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 7