6-{3-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 666273
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC1=NNC(=O)CC1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)C(=O)CCC1=NNC(=O)CC1)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)9-15-13-10-22(8-7-14(13)19-20-15)17(24)6-4-12-3-5-16(23)21-18-12/h11H,3-10H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: TYYSFAOASFORHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[3-(3-isobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.883388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3657211
• LogD (pH = 7.4): 0.36629164
• Log P: 0.36631173
• 摩尔折射率: 91.8418 cm^3
• 极化性: 34.55269 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.11
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5