N-(oxolan-2-ylmethyl)-2-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)acetamide

• ChemBase编号: 694326
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1ccc(OCC(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(COc1ccc(cc1)CN1CCc2c(C1)c[nH]n2)NCC1CCCO1
• InChI: InChI=1S/C20H26N4O3/c25-20(21-11-18-2-1-9-26-18)14-27-17-5-3-15(4-6-17)12-24-8-7-19-16(13-24)10-22-23-19/h3-6,10,18H,1-2,7-9,11-14H2,(H,21,25)(H,22,23)
• InChIKey: QOSSCTXQNIKXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)acetamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-2-[4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.517227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1613368
• LogD (pH = 7.4): 0.5812749
• Log P: 1.1686461
• 摩尔折射率: 103.1539 cm^3
• 极化性: 39.55646 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.25
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7