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

• ChemBase编号: 491757
• 分子式: C19H32N8O
• 平均质量: 388.51038
• 单一同位素质量: 388.26990768
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1c([nH]nc1C)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H32N8O/c1-14-7-10-26(11-8-14)13-18-22-23-24-27(18)9-5-6-19(28)25(4)12-17-15(2)20-21-16(17)3/h14H,5-13H2,1-4H3,(H,20,21)
• InChIKey: XGLDIYOCGQWKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93040323
• LogD (pH = 7.4): 0.38324788
• Log P: 0.5083155
• 摩尔折射率: 123.2907 cm^3
• 极化性: 41.28598 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.91
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8