N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 551544
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cc(n2nnnc2C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C18H21N7O/c1-11-10-19-24(12(2)14-7-8-14)17(11)20-18(26)15-5-4-6-16(9-15)25-13(3)21-22-23-25/h4-6,9-10,12,14H,7-8H2,1-3H3,(H,20,26)
• InChIKey: IXWWWHDQBLDYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.988781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4532852
• LogD (pH = 7.4): 2.4533436
• Log P: 2.4533443
• 摩尔折射率: 112.5258 cm^3
• 极化性: 37.013824 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.95
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5