N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 475662
• 分子式: C17H18N6O3S
• 平均质量: 386.42822
• 单一同位素质量: 386.11610947
• SMILES: n12c(=O)c(C(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCC)c[nH]c1ncn2
• Canonical SMILES: CCNC(=O)c1c(sc2c1CCCC2)NC(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C17H18N6O3S/c1-2-18-14(25)12-9-5-3-4-6-11(9)27-15(12)22-13(24)10-7-19-17-20-8-21-23(17)16(10)26/h7-8H,2-6H2,1H3,(H,18,25)(H,22,24)(H,19,20,21)
• InChIKey: CKGWDYKWQMGNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{3-[(ethylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.608939
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6477716
• LogD (pH = 7.4): 2.645264
• Log P: 2.6478066
• 摩尔折射率: 102.9823 cm^3
• 极化性: 36.468903 Å^3
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -3.03
• 极化表面积: 121.25 Å^2
• 可自由旋转的化学键: 4