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

• ChemBase编号: 568813
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)NCC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C17H25N7O/c1-2-19-17(25)23-8-5-13(6-9-23)16-21-20-15(24(16)14-3-4-14)11-22-10-7-18-12-22/h7,10,12-14H,2-6,8-9,11H2,1H3,(H,19,25)
• InChIKey: HXZNTWZIEVKNDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9555211
• LogD (pH = 7.4): -0.49077517
• Log P: -0.4300663
• 摩尔折射率: 95.8882 cm^3
• 极化性: 35.535904 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: -0.06
• LOG S: -2.96
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5