N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 346307
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)Nc1c(c2c(s1)CCCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(NC(=O)c2nnc3n2CCCCC3)sc2c1CCCC2
• InChI: InChI=1S/C18H23N5O2S/c1-19-16(24)14-11-7-4-5-8-12(11)26-18(14)20-17(25)15-22-21-13-9-3-2-6-10-23(13)15/h2-10H2,1H3,(H,19,24)(H,20,25)
• InChIKey: FWTRESOUFIYNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.21978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0820324
• LogD (pH = 7.4): 3.0820198
• Log P: 3.0820827
• 摩尔折射率: 103.3355 cm^3
• 极化性: 37.115227 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.21
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3