1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 771999
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: C1(C(=O)N2CCC(c3n(c(nn3)Cn3ncnc3)CC)CC2)(CC1)C(=O)N
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H24N8O2/c1-2-25-13(9-24-11-19-10-20-24)21-22-14(25)12-3-7-23(8-4-12)16(27)17(5-6-17)15(18)26/h10-12H,2-9H2,1H3,(H2,18,26)
• InChIKey: DGHLZKYQQNZTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.458003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4294323
• LogD (pH = 7.4): -1.4290711
• Log P: -1.4290664
• 摩尔折射率: 110.7692 cm^3
• 极化性: 36.638226 Å^3
• 极化表面积: 124.82 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: 6
• 质子供体: 1
• Log P: -2.23
• LOG S: -1.32
• 极化表面积: 124.82 Å^2
• 可自由旋转的化学键: 6