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

• ChemBase编号: 356329
• 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)NCCCn1cncc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCCn1cncc1
• InChI: InChI=1S/C19H24N8O/c28-19(21-7-3-9-25-11-8-20-15-25)14-27-18(22-23-24-27)13-26-10-6-16-4-1-2-5-17(16)12-26/h1-2,4-5,8,11,15H,3,6-7,9-10,12-14H2,(H,21,28)
• InChIKey: MGHDESLAZJOMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]acetamide
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[3-(1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.949991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9019534
• LogD (pH = 7.4): -0.08249632
• Log P: -0.0067600375
• 摩尔折射率: 118.9359 cm^3
• 极化性: 39.91176 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.33
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8