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

• ChemBase编号: 367932
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C21H28N8O/c1-16-11-17(2)29(23-16)19-8-6-7-18(12-19)13-26(3)21(30)15-28-20(22-24-25-28)14-27-9-4-5-10-27/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3
• InChIKey: MHGUHBSVRJLWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13529935
• LogD (pH = 7.4): 0.9965635
• Log P: 1.0326884
• 摩尔折射率: 129.361 cm^3
• 极化性: 44.16583 Å^3
• 极化表面积: 84.97 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: 8
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.99
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7