2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide

• ChemBase编号: 462833
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C18H30N8O/c1-15-12-16(2)25(21-15)11-7-8-19-18(27)14-26-17(20-22-23-26)13-24-9-5-3-4-6-10-24/h12H,3-11,13-14H2,1-2H3,(H,19,27)
• InChIKey: HISMUOUZYIEFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.2

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.182206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0390203
• LogD (pH = 7.4): 0.10032025
• Log P: 0.17739864
• 摩尔折射率: 128.5498 cm^3
• 极化性: 39.45307 Å^3
• 极化表面积: 93.76 Å^2