N-ethyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 850149
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)NCC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C16H25N7O/c1-3-18-16(24)22-8-5-13(6-9-22)15-20-19-14(23(15)4-2)11-21-10-7-17-12-21/h7,10,12-13H,3-6,8-9,11H2,1-2H3,(H,18,24)
• InChIKey: DSHUJJUVQLEJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N-ethyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.088805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0642904
• LogD (pH = 7.4): -0.59953207
• Log P: -0.5388228
• 摩尔折射率: 93.4256 cm^3
• 极化性: 34.420242 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.04
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5