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

• ChemBase编号: 353585
• 分子式: C23H26N8O
• 平均质量: 430.50554
• 单一同位素质量: 430.22295749
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C23H26N8O/c32-23(24-11-5-12-30-21-9-4-3-7-19(21)14-25-30)17-31-22(26-27-28-31)16-29-13-10-18-6-1-2-8-20(18)15-29/h1-4,6-9,14H,5,10-13,15-17H2,(H,24,32)
• InChIKey: VYLSCABQJUQJHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.972401
• LogD (pH = 7.4): 1.3277007
• Log P: 1.3347719
• 摩尔折射率: 146.3155 cm^3
• 极化性: 47.387054 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: 2.54
• LOG S: -4.31
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8