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

• ChemBase编号: 742366
• 分子式: C20H25N7OS
• 平均质量: 411.5238
• 单一同位素质量: 411.18412946
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCCc1scnc1C
• InChI: InChI=1S/C20H25N7OS/c1-15-18(29-14-22-15)7-4-9-21-20(28)13-27-19(23-24-25-27)12-26-10-8-16-5-2-3-6-17(16)11-26/h2-3,5-6,14H,4,7-13H2,1H3,(H,21,28)
• InChIKey: RLPMBHQWLZTHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8291855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0439652
• LogD (pH = 7.4): 1.3995835
• Log P: 1.4066586
• 摩尔折射率: 125.8366 cm^3
• 极化性: 42.64054 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.66
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8