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

• ChemBase编号: 604059
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nn(c(c1)C)C)C(=O)NCC1Oc2c(c3nccnc3)cccc2C1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)NCC1Cc2c(O1)c(ccc2)c1cnccn1
• InChI: InChI=1S/C19H19N5O2/c1-12-8-16(23-24(12)2)19(25)22-10-14-9-13-4-3-5-15(18(13)26-14)17-11-20-6-7-21-17/h3-8,11,14H,9-10H2,1-2H3,(H,22,25)
• InChIKey: PHGUAWJVIUZFBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4022628
• LogD (pH = 7.4): 1.4022697
• Log P: 1.4022698
• 摩尔折射率: 107.6966 cm^3
• 极化性: 37.727314 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.22
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4