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

• ChemBase编号: 368316
• 分子式: C19H24N8OS
• 平均质量: 412.51186
• 单一同位素质量: 412.17937843
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C19H24N8OS/c1-25-10-7-21-19(25)29-11-8-20-18(28)14-27-17(22-23-24-27)13-26-9-6-15-4-2-3-5-16(15)12-26/h2-5,7,10H,6,8-9,11-14H2,1H3,(H,20,28)
• InChIKey: LCXIVLWQQYBRDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.82598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44606408
• LogD (pH = 7.4): 0.97610456
• Log P: 0.98606193
• 摩尔折射率: 126.5059 cm^3
• 极化性: 42.903687 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: 8
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.74
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8