2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 423435
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H25N5O2/c1-13-7-15(3)27(26-13)12-21(28)24-11-19-9-18-8-17(5-6-20(18)29-19)22-16(4)23-10-14(2)25-22/h5-8,10,19H,9,11-12H2,1-4H3,(H,24,28)
• InChIKey: QRIYVJNZTOMACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.744253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2283789
• LogD (pH = 7.4): 1.2308983
• Log P: 1.2309304
• 摩尔折射率: 120.6715 cm^3
• 极化性: 43.29847 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.23
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5