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

• ChemBase编号: 333091
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N7O/c1-2-19(17-7-10-22-11-8-17)23-21(29)15-28-20(24-25-26-28)14-27-12-9-16-5-3-4-6-18(16)13-27/h3-8,10-11,19H,2,9,12-15H2,1H3,(H,23,29)
• InChIKey: YEVIIDRSWYVQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0016905
• LogD (pH = 7.4): 1.4635847
• Log P: 1.4722514
• 摩尔折射率: 123.5285 cm^3
• 极化性: 42.178185 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: 1.63
• LOG S: -2.99
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6