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

• ChemBase编号: 444596
• 分子式: C21H27FN8O2
• 平均质量: 442.4898832
• 单一同位素质量: 442.22410036
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C)CN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C21H27FN8O2/c1-27(14-17-13-23-30(15-17)19-6-4-18(22)5-7-19)21(31)3-2-8-29-20(24-25-26-29)16-28-9-11-32-12-10-28/h4-7,13,15H,2-3,8-12,14,16H2,1H3
• InChIKey: AMOZXMFTQVXUOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.69754493
• LogD (pH = 7.4): 0.7451923
• Log P: 0.7458348
• 摩尔折射率: 130.8241 cm^3
• 极化性: 44.732937 Å^3
• 极化表面积: 94.2 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: 9
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.29
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 9