4-methyl-3-[(5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)sulfanyl]-4H-1,2,4-triazole

• ChemBase编号: 405377
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(Sc2n(cnn2)C)cc1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C17H22N6OS/c1-11(2)16-13-9-23(7-6-14(13)19-20-16)8-12-4-5-15(24-12)25-17-21-18-10-22(17)3/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
• InChIKey: OSJSOHMWDAHKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[(5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)sulfanyl]-4H-1,2,4-triazole
• IUPAC传统名: 3-{[5-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-1,2,4-triazole
• 别名: 3-isopropyl-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.7308445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8827908
• LogD (pH = 7.4): 2.116142
• Log P: 2.2166717
• 摩尔折射率: 101.8604 cm^3
• 极化性: 37.497536 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.09
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5