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

• ChemBase编号: 629715
• 分子式: C23H32N8O
• 平均质量: 436.55318
• 单一同位素质量: 436.26990768
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1cn(nc1)c1ccccc1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H32N8O/c1-18-10-13-29(14-11-18)17-22-26-27-28-30(22)12-6-9-23(32)25-19(2)20-15-24-31(16-20)21-7-4-3-5-8-21/h3-5,7-8,15-16,18-19H,6,9-14,17H2,1-2H3,(H,25,32)
• InChIKey: OFHWZDVEMNBEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[1-(1-phenylpyrazol-4-yl)ethyl]butanamide
• 别名: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.091322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.71598744
• LogD (pH = 7.4): 2.026885
• Log P: 2.1519175
• 摩尔折射率: 137.7459 cm^3
• 极化性: 48.004547 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: 2.74
• LOG S: -4.74
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9