N-{[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 493921
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C23H26N6O2S/c1-28-15-25-27-23(28)32-21-9-8-18(31-21)14-29-10-4-5-16(13-29)12-24-22(30)20-11-17-6-2-3-7-19(17)26-20/h2-3,6-9,11,15-16,26H,4-5,10,12-14H2,1H3,(H,24,30)
• InChIKey: KNCZJZYDIZHFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-{[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19163382
• LogD (pH = 7.4): 1.9267042
• Log P: 2.4870536
• 摩尔折射率: 127.6493 cm^3
• 极化性: 48.875587 Å^3
• 极化表面积: 91.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.32
• LOG S: -6.07
• 极化表面积: 91.98 Å^2
• 可自由旋转的化学键: 7