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

• ChemBase编号: 757348
• 分子式: C23H32N8O
• 平均质量: 436.55318
• 单一同位素质量: 436.26990768
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C23H32N8O/c1-17-8-10-29(11-9-17)15-22-24-26-27-30(22)16-23(32)28(4)14-20-6-5-7-21(13-20)31-19(3)12-18(2)25-31/h5-7,12-13,17H,8-11,14-16H2,1-4H3
• InChIKey: WGSMLMRNAYEWOV-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-[(4-methylpiperidin-1-yl)methyl]-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-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-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): 0.81354135
• LogD (pH = 7.4): 1.722982
• Log P: 1.7642761
• 摩尔折射率: 138.5106 cm^3
• 极化性: 47.84614 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: 2.79
• LOG S: -4.06
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7