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

• ChemBase编号: 355827
• 分子式: C21H22ClN5O2
• 平均质量: 411.88468
• 单一同位素质量: 411.14620265
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(cc(cc2Cl)c2nccnc2)C1)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C21H22ClN5O2/c1-12-6-13(2)27(26-12)14(3)21(28)25-10-17-8-16-7-15(9-18(22)20(16)29-17)19-11-23-4-5-24-19/h4-7,9,11,14,17H,8,10H2,1-3H3,(H,25,28)
• InChIKey: AFQTUKDRFHVHRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.085927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1386378
• LogD (pH = 7.4): 2.1409693
• Log P: 2.140999
• 摩尔折射率: 120.7872 cm^3
• 极化性: 43.504227 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: 3.01
• LOG S: -6.23
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5