N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 553117
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)Cl)CCCn1cncn1
• InChI: InChI=1S/C17H19ClN6O/c1-13-9-20-24(10-14-4-2-5-15(18)8-14)17(13)22-16(25)6-3-7-23-12-19-11-21-23/h2,4-5,8-9,11-12H,3,6-7,10H2,1H3,(H,22,25)
• InChIKey: RDLZVFRXUZFUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.118707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5113297
• LogD (pH = 7.4): 2.5116317
• Log P: 2.5116355
• 摩尔折射率: 120.5671 cm^3
• 极化性: 36.244717 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.39
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7