5-tert-butyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 751929
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCc2c(C1)c[nH]n2)(C)C
• InChI: InChI=1S/C14H21N5/c1-14(2,3)13-6-11(16-18-13)9-19-5-4-12-10(8-19)7-15-17-12/h6-7H,4-5,8-9H2,1-3H3,(H,15,17)(H,16,18)
• InChIKey: YIFNHBFFLUXPDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.85986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2122298
• LogD (pH = 7.4): 1.6708974
• Log P: 1.863725
• 摩尔折射率: 77.3411 cm^3
• 极化性: 28.900108 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.26
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3