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

• ChemBase编号: 486094
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: CCNC(=O)c1c(NC(=O)c2ccc3c(c2)nn[nH]3)sc2c1CCCC2
• InChI: InChI=1S/C18H19N5O2S/c1-2-19-17(25)15-11-5-3-4-6-14(11)26-18(15)20-16(24)10-7-8-12-13(9-10)22-23-21-12/h7-9H,2-6H2,1H3,(H,19,25)(H,20,24)(H,21,22,23)
• InChIKey: JFXJDRZWNAJYNA-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]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{3-[(ethylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.061045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.0042596
• LogD (pH = 7.4): 3.921997
• Log P: 4.005423
• 摩尔折射率: 102.0013 cm^3
• 极化性: 38.064693 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 3.42
• LOG S: -4.81
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4