1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 528599
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCN1CCCC1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)COc1ccccc1)CCCN1CCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(9-6-13-24-11-4-5-12-24)25-14-10-19-18(15-25)20(23-22-19)16-27-17-7-2-1-3-8-17/h1-3,7-8H,4-6,9-16H2,(H,22,23)
• InChIKey: PXCAEUGQHSBLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(pyrrolidin-1-yl)butan-1-one
• 别名: 3-(phenoxymethyl)-5-(4-pyrrolidin-1-ylbutanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.23255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7383419
• LogD (pH = 7.4): -0.4573565
• Log P: 1.6481527
• 摩尔折射率: 106.8348 cm^3
• 极化性: 40.7736 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7