3-(1H-pyrazol-1-ylmethyl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 425767
• 分子式: C25H22N4O2
• 平均质量: 410.46778
• 单一同位素质量: 410.17427596
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C25H22N4O2/c30-25(21-6-1-4-18(14-21)17-29-13-3-10-28-29)27-16-22-15-20-5-2-7-23(24(20)31-22)19-8-11-26-12-9-19/h1-14,22H,15-17H2,(H,27,30)
• InChIKey: SSXHYLUFIGCERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.889851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3206038
• LogD (pH = 7.4): 3.3724406
• Log P: 3.3731534
• 摩尔折射率: 130.0604 cm^3
• 极化性: 46.44933 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.76
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6