4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 585005
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n1(ncc(c1)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1c(F)cccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H26FN5O/c1-24-10-11-25(15-20(24)7-6-19(27)22-9-8-20)13-16-12-23-26(14-16)18-5-3-2-4-17(18)21/h2-5,12,14H,6-11,13,15H2,1H3,(H,22,27)
• InChIKey: HXPKUYBJXPLDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.524577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8900523
• LogD (pH = 7.4): -0.27035046
• Log P: 1.2826439
• 摩尔折射率: 103.943 cm^3
• 极化性: 40.122467 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3