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

• ChemBase编号: 316931
• 分子式: C15H16ClN7O
• 平均质量: 345.78684
• 单一同位素质量: 345.11048585
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)CCn1nnnc1C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)Cl)CCn1nnnc1C
• InChI: InChI=1S/C15H16ClN7O/c1-11-19-20-21-22(11)8-6-15(24)18-14-5-7-17-23(14)10-12-3-2-4-13(16)9-12/h2-5,7,9H,6,8,10H2,1H3,(H,18,24)
• InChIKey: GSZPWEFVBGWYBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.476813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4706701
• LogD (pH = 7.4): 1.470742
• Log P: 1.4707432
• 摩尔折射率: 114.6107 cm^3
• 极化性: 33.58574 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.35
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6