4-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 636113
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C[C@H]2[C@@H](C1)CC=C(C2)C)Cc1ccc(C(=O)Nc2cn(nc2)C)cc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C21H26N4O/c1-15-3-6-18-12-25(13-19(18)9-15)11-16-4-7-17(8-5-16)21(26)23-20-10-22-24(2)14-20/h3-5,7-8,10,14,18-19H,6,9,11-13H2,1-2H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: ISRIWLGLMUTAGV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.463452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56979203
• LogD (pH = 7.4): 0.4405979
• Log P: 2.8769815
• 摩尔折射率: 118.3202 cm^3
• 极化性: 39.74955 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4