N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 447534
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C22H23N5O2S/c1-15(23-22(28)18-6-4-12-29-18)21-25-24-20-8-9-26(10-11-27(20)21)14-17-13-16-5-2-3-7-19(16)30-17/h2-7,12-13,15H,8-11,14H2,1H3,(H,23,28)
• InChIKey: XBPHFAJUQINSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• 别名: N-{1-[7-(1-benzothien-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.987585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4243665
• LogD (pH = 7.4): 1.3307413
• Log P: 2.4319553
• 摩尔折射率: 117.2621 cm^3
• 极化性: 44.849586 Å^3
• 极化表面积: 76.19 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: 2.02
• LOG S: -4.77
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5