3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide

• ChemBase编号: 575053
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n(c(nn1)C1CCN(CCC(=O)N)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: NC(=O)CCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H25N7O/c18-15(25)6-11-22-9-4-13(5-10-22)17-21-20-16(24(17)14-2-3-14)12-23-8-1-7-19-23/h1,7-8,13-14H,2-6,9-12H2,(H2,18,25)
• InChIKey: OZOBJTSGUWZPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide
• IUPAC传统名: 3-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide
• 别名: 3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.879738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.764682
• LogD (pH = 7.4): -2.0909574
• Log P: -0.67319167
• 摩尔折射率: 106.9531 cm^3
• 极化性: 35.833443 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.9
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 7