N-[3-(1H-indazol-1-yl)propyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 501702
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C18H26N8O/c1-14(2)24(3)12-17-21-22-23-26(17)13-18(27)19-9-6-10-25-16-8-5-4-7-15(16)11-20-25/h4-5,7-8,11,14H,6,9-10,12-13H2,1-3H3,(H,19,27)
• InChIKey: XSTFJHIVHWDYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.226292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71121943
• LogD (pH = 7.4): 0.29043755
• Log P: 0.3437932
• 摩尔折射率: 127.5607 cm^3
• 极化性: 40.44481 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.75
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8