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

• ChemBase编号: 656350
• 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(CCn1nccc1)CC)CN1CCC(CC1)C
• Canonical SMILES: CCN(C(=O)CCCn1nnnc1CN1CCC(CC1)C)CCn1cccn1
• InChI: InChI=1S/C19H32N8O/c1-3-25(14-15-26-10-5-9-20-26)19(28)6-4-11-27-18(21-22-23-27)16-24-12-7-17(2)8-13-24/h5,9-10,17H,3-4,6-8,11-16H2,1-2H3
• InChIKey: SHGZWRYOZCODMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.700917
• LogD (pH = 7.4): 0.6100821
• Log P: 0.7351158
• 摩尔折射率: 132.9905 cm^3
• 极化性: 41.444523 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.57
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 9