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

• ChemBase编号: 407678
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc(sc1)CCC)C
• Canonical SMILES: CCCc1scc(c1)C(=O)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C16H23N5OS/c1-3-4-13-9-12(10-23-13)16(22)18-11(2)15-20-19-14-5-6-17-7-8-21(14)15/h9-11,17H,3-8H2,1-2H3,(H,18,22)
• InChIKey: UZTPQJFCYKDRCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4580228
• LogD (pH = 7.4): 0.027007809
• Log P: 1.5711635
• 摩尔折射率: 93.1268 cm^3
• 极化性: 34.516052 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.96
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5