N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 512593
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H27N7O/c27-19(21-8-12-25-9-5-16-3-1-2-4-18(16)25)17-15-26(23-22-17)14-13-24-10-6-20-7-11-24/h1-4,15,20H,5-14H2,(H,21,27)
• InChIKey: SSRNZPFPQFFGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.714815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2412262
• LogD (pH = 7.4): -0.91148907
• Log P: 0.9127661
• 摩尔折射率: 117.5232 cm^3
• 极化性: 39.69861 Å^3
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 7