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

• ChemBase编号: 682203
• 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)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C20H25N7OS/c1-14(2)20-22-17(13-29-20)9-21-19(28)12-27-18(23-24-25-27)11-26-8-7-15-5-3-4-6-16(15)10-26/h3-6,13-14H,7-12H2,1-2H3,(H,21,28)
• InChIKey: HNJBWZPDZFUODH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4947191
• LogD (pH = 7.4): 1.8505986
• Log P: 1.8576779
• 摩尔折射率: 125.0709 cm^3
• 极化性: 42.641132 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 2.06
• LOG S: -3.73
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6