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

• ChemBase编号: 342757
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)c1ccccc1)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H28N8O/c1-27(14-18-13-19(23-22-18)17-9-5-4-6-10-17)21(30)16-29-20(24-25-26-29)15-28-11-7-2-3-8-12-28/h4-6,9-10,13H,2-3,7-8,11-12,14-16H2,1H3,(H,22,23)
• InChIKey: VVRQVITUCVFCQP-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-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.514288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24455637
• LogD (pH = 7.4): 1.3808863
• Log P: 1.457958
• 摩尔折射率: 128.639 cm^3
• 极化性: 44.991653 Å^3
• 极化表面积: 95.83 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: 2.44
• LOG S: -3.4
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7