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

• ChemBase编号: 557768
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2(CC2)N)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)C1(N)CC1
• InChI: InChI=1S/C16H24N8O/c1-2-24-13(9-23-11-18-10-19-23)20-21-14(24)12-3-7-22(8-4-12)15(25)16(17)5-6-16/h10-12H,2-9,17H2,1H3
• InChIKey: GCBCTFAUYZEQKB-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}cyclopropan-1-amine
• IUPAC传统名: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• 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)cyclopropanamine

理论计算性质

Provided by Chembridge

• Log P: -1.66
• LOG S: -1.6
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 105.9403 cm^3
• 极化性: 35.056698 Å^3
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9608805
• LogD (pH = 7.4): -2.300453
• Log P: -1.3800452