4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 341531
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: C1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C17H24N6O/c1-21-13-18-20-15(21)11-14-3-9-22(10-4-14)16(24)17(5-6-17)12-23-8-2-7-19-23/h2,7-8,13-14H,3-6,9-12H2,1H3
• InChIKey: HDHRYLZFKJRKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11683362
• LogD (pH = 7.4): 0.117895335
• Log P: 0.11790889
• 摩尔折射率: 103.514 cm^3
• 极化性: 34.383507 Å^3
• 极化表面积: 68.84 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: 0
• Log P: -0.56
• LOG S: -2.43
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5