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

• ChemBase编号: 612431
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H23N5O2S/c28-22(17-7-12-29-15-17)23-8-5-20-24-25-21-6-9-26(10-11-27(20)21)14-18-13-16-3-1-2-4-19(16)30-18/h1-4,7,12-13,15H,5-6,8-11,14H2,(H,23,28)
• InChIKey: IXXWUZQCFISKME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7374946
• LogD (pH = 7.4): 1.0040725
• Log P: 2.1802027
• 摩尔折射率: 117.5901 cm^3
• 极化性: 44.847324 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.77
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6