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

• ChemBase编号: 649458
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)NC(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C18H27N7O/c1-13(2)20-18(26)24-8-5-14(6-9-24)17-22-21-16(25(17)15-3-4-15)11-23-10-7-19-12-23/h7,10,12-15H,3-6,8-9,11H2,1-2H3,(H,20,26)
• InChIKey: KUMWDFMWFUBQTD-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-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-isopropylpiperidine-1-carboxamide
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-isopropylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.990941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53894615
• LogD (pH = 7.4): -0.07420015
• Log P: -0.013491249
• 摩尔折射率: 100.307 cm^3
• 极化性: 37.370037 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: 0.28
• LOG S: -3.35
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5