5-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxamide

• ChemBase编号: 347878
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1(nc(cc1C)C)CCC(=O)NCC1Oc2c(c3cc(C(=O)N)cnc3)cccc2C1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCC1Cc2c(O1)c(ccc2)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C23H25N5O3/c1-14-8-15(2)28(27-14)7-6-21(29)26-13-19-10-16-4-3-5-20(22(16)31-19)17-9-18(23(24)30)12-25-11-17/h3-5,8-9,11-12,19H,6-7,10,13H2,1-2H3,(H2,24,30)(H,26,29)
• InChIKey: KBRRPKLQXKBJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxamide
• IUPAC传统名: 5-(2-{[3-(3,5-dimethylpyrazol-1-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxamide
• 别名: 5-[2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.503418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8830407
• LogD (pH = 7.4): 0.88760716
• Log P: 0.8876653
• 摩尔折射率: 127.7952 cm^3
• 极化性: 45.342728 Å^3
• 极化表面积: 112.13 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: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -5.67
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 7