3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 409003
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: n1(nc(cc1C)C)CCC(=O)NCC1Oc2c(c3nnc(cc3)OC)cccc2C1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C22H25N5O3/c1-14-11-15(2)27(26-14)10-9-20(28)23-13-17-12-16-5-4-6-18(22(16)30-17)19-7-8-21(29-3)25-24-19/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,23,28)
• InChIKey: DWJSYUAMTYVOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.044488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8768588
• LogD (pH = 7.4): 1.8798532
• Log P: 1.8798916
• 摩尔折射率: 124.9848 cm^3
• 极化性: 44.149086 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.82
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6