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

• ChemBase编号: 343023
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: O=C(c1cocc1)NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C24H27N5O2S/c1-16(2)22(25-24(30)18-8-12-31-15-18)23-27-26-21-7-9-28(10-11-29(21)23)14-19-13-17-5-3-4-6-20(17)32-19/h3-6,8,12-13,15-16,22H,7,9-11,14H2,1-2H3,(H,25,30)
• InChIKey: ZXBNHZAWOPHENP-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]-2-methylpropyl}furan-3-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]-2-methylpropyl}furan-3-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]-2-methylpropyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5434731
• LogD (pH = 7.4): 2.2986443
• Log P: 3.3994493
• 摩尔折射率: 126.3802 cm^3
• 极化性: 48.525806 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: 2.95
• LOG S: -4.84
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5