1-(2-aminoethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 495112
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C15H21N5OS/c16-6-8-20-9-13(18-19-20)15(21)17-7-5-11-10-22-14-4-2-1-3-12(11)14/h9-10H,1-8,16H2,(H,17,21)
• InChIKey: WUBRFOALAOCHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9382783
• LogD (pH = 7.4): -0.11017529
• Log P: 2.0616827
• 摩尔折射率: 98.765 cm^3
• 极化性: 32.67312 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.44
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6