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

• ChemBase编号: 565333
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCCC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H27N7O/c1-2-8-19-18(26)23-11-6-14(7-12-23)17-22-21-16(25(17)15-4-5-15)13-24-10-3-9-20-24/h3,9-10,14-15H,2,4-8,11-13H2,1H3,(H,19,26)
• InChIKey: TYYYXEGTIOQMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.084617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41483796
• LogD (pH = 7.4): 0.4151067
• Log P: 0.41511014
• 摩尔折射率: 111.4641 cm^3
• 极化性: 37.363922 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.52
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6