1-[2-(piperazin-1-yl)ethyl]-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 702126
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H26N8O/c26-16(19-13-17(2-3-17)14-25-7-1-4-20-25)15-12-24(22-21-15)11-10-23-8-5-18-6-9-23/h1,4,7,12,18H,2-3,5-6,8-11,13-14H2,(H,19,26)
• InChIKey: UQNQLUSSMOJVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperazin-1-yl)ethyl]-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperazin-1-yl)ethyl]-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperazin-1-ylethyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.723608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.386208
• LogD (pH = 7.4): -2.0635648
• Log P: -0.23939721
• 摩尔折射率: 120.5109 cm^3
• 极化性: 37.313534 Å^3
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.22
• LOG S: -2.08
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 8