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

• ChemBase编号: 570477
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1n[nH]c(c1)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C18H30N8O/c1-14-6-9-25(10-7-14)13-17-21-22-23-26(17)8-4-5-18(27)24(3)12-16-11-15(2)19-20-16/h11,14H,4-10,12-13H2,1-3H3,(H,19,20)
• InChIKey: MYQRBLDUUTUYFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9776464
• LogD (pH = 7.4): 0.3333831
• Log P: 0.45841724
• 摩尔折射率: 118.177 cm^3
• 极化性: 39.529255 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: 0.87
• LOG S: -2.78
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8