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

• ChemBase编号: 332022
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(n2c(nn1)CCN(Cc1cscc1)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)Cc1cscc1)C
• InChI: InChI=1S/C17H23N5OS/c1-12(18-17(23)14-2-3-14)16-20-19-15-4-6-21(7-8-22(15)16)10-13-5-9-24-11-13/h5,9,11-12,14H,2-4,6-8,10H2,1H3,(H,18,23)
• InChIKey: RZPJNZHDZSDLPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.899823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3023295
• LogD (pH = 7.4): 0.4479995
• Log P: 1.0693083
• 摩尔折射率: 95.5815 cm^3
• 极化性: 35.90624 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -0.05
• LOG S: -2.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5