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

• ChemBase编号: 710683
• 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)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C18H21N7O/c1-12-9-20-25(13(2)15-7-8-15)17(12)21-18(26)16-5-3-14(4-6-16)10-24-11-19-22-23-24/h3-6,9,11,13,15H,7-8,10H2,1-2H3,(H,21,26)
• InChIKey: STLXSSVTVOINKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3967352
• LogD (pH = 7.4): 2.3967936
• Log P: 2.3967943
• 摩尔折射率: 123.2394 cm^3
• 极化性: 36.353016 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: 1.49
• LOG S: -3.04
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6