1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 596639
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29FN4O/c1-31-22-7-8-23(24(26)15-22)25-20(16-27-28-25)17-29-9-4-10-30(12-11-29)21-13-18-5-2-3-6-19(18)14-21/h2-3,5-8,15-16,21H,4,9-14,17H2,1H3,(H,27,28)
• InChIKey: DMZRYFJFWYTCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.2081175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7314762
• LogD (pH = 7.4): 1.9290221
• Log P: 4.256802
• 摩尔折射率: 122.9948 cm^3
• 极化性: 47.87194 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.06
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4