N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 632066
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: n1(nc(cc1C)C)CCC(=O)NCC1Oc2c(cc(cc2c2ccncc2)Cl)C1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C22H23ClN4O2/c1-14-9-15(2)27(26-14)8-5-21(28)25-13-19-11-17-10-18(23)12-20(22(17)29-19)16-3-6-24-7-4-16/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3,(H,25,28)
• InChIKey: RXJZXOPUZHDGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.697051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5929265
• LogD (pH = 7.4): 2.6404257
• Log P: 2.6410697
• 摩尔折射率: 123.5216 cm^3
• 极化性: 44.36271 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: 3.57
• LOG S: -6.8
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6