5-[5-({3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)thiophen-2-yl]-1H-pyrazole

• ChemBase编号: 455544
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sc(c2[nH]ncc2)cc1)C(C)(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1ccc(s1)c1ccn[nH]1)(C)C
• InChI: InChI=1S/C18H23N5S/c1-18(2,3)17-13-11-23(9-7-14(13)21-22-17)10-12-4-5-16(24-12)15-6-8-19-20-15/h4-6,8H,7,9-11H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: YLFGBONIVBGMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-({3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)thiophen-2-yl]-1H-pyrazole
• IUPAC传统名: 3-[5-({3-tert-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)thiophen-2-yl]-2H-pyrazole
• 别名: 3-tert-butyl-5-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.098956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9591361
• LogD (pH = 7.4): 2.7175648
• Log P: 3.3863924
• 摩尔折射率: 99.8672 cm^3
• 极化性: 38.51035 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 4.06
• LOG S: -4.15
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4