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

• ChemBase编号: 641899
• 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)NCc1cn(nc1)CC)CN1CCC(CC1)C
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C18H30N8O/c1-3-25-13-16(12-20-25)11-19-18(27)5-4-8-26-17(21-22-23-26)14-24-9-6-15(2)7-10-24/h12-13,15H,3-11,14H2,1-2H3,(H,19,27)
• InChIKey: XVDOOVZBWRXZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.037668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0017837
• LogD (pH = 7.4): 0.309159
• Log P: 0.43419197
• 摩尔折射率: 128.6174 cm^3
• 极化性: 39.526485 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: 1.02
• LOG S: -2.93
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8