3-[3-(heptan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyridazine

• ChemBase编号: 465068
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c12c(n[nH]c1CCN(C2)c1nnc(cc1)C)C(CCC)CCC
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)c1ccc(nn1)C)CCC
• InChI: InChI=1S/C18H27N5/c1-4-6-14(7-5-2)18-15-12-23(11-10-16(15)20-22-18)17-9-8-13(3)19-21-17/h8-9,14H,4-7,10-12H2,1-3H3,(H,20,22)
• InChIKey: AZNRYTQHUYQRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(heptan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyridazine
• IUPAC传统名: 3-[3-(heptan-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyridazine
• 别名: 5-(6-methylpyridazin-3-yl)-3-(1-propylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.690327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4909825
• LogD (pH = 7.4): 3.5222743
• Log P: 3.5226872
• 摩尔折射率: 96.8924 cm^3
• 极化性: 35.371166 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.89
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6