N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 511148
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c12C(C(=O)N(Cc3c(n[nH]c3)c3ccc(cc3)F)C)CCCCn1nnn2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)C1CCCCn2c1nnn2)C
• InChI: InChI=1S/C18H20FN7O/c1-25(18(27)15-4-2-3-9-26-17(15)22-23-24-26)11-13-10-20-21-16(13)12-5-7-14(19)8-6-12/h5-8,10,15H,2-4,9,11H2,1H3,(H,20,21)
• InChIKey: OQLNLVYUCXQCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1713183
• LogD (pH = 7.4): 2.1714382
• Log P: 2.17144
• 摩尔折射率: 111.2605 cm^3
• 极化性: 37.55648 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.34
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4