1-({3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase编号: 452732
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H24N4O/c1-15-6-7-17-12-26(13-18(17)10-15)22(27)20-11-19(23-24-20)14-25-9-8-16-4-2-3-5-21(16)25/h2-6,8-9,11,17-18H,7,10,12-14H2,1H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: DFPQBQOTUOGSRV-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.571588
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.37074
• LogD (pH = 7.4): 3.367935
• Log P: 3.370779
• 摩尔折射率: 108.0011 cm^3
• 极化性: 41.425194 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.1
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3