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

• ChemBase编号: 757858
• 分子式: C20H18ClN5O2
• 平均质量: 395.84222
• 单一同位素质量: 395.11490252
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1Oc2c(cc(cc2Cl)c2nccnc2)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1[nH]nc(c1)C1CC1)c1cnccn1
• InChI: InChI=1S/C20H18ClN5O2/c21-15-7-12(18-10-22-3-4-23-18)5-13-6-14(28-19(13)15)9-24-20(27)17-8-16(25-26-17)11-1-2-11/h3-5,7-8,10-11,14H,1-2,6,9H2,(H,24,27)(H,25,26)
• InChIKey: LSWVPCAATSMQML-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}-3-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-cyclopropyl-2H-pyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.714618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.12827
• LogD (pH = 7.4): 2.1263452
• Log P: 2.1283944
• 摩尔折射率: 104.3759 cm^3
• 极化性: 40.814507 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -6.49
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5