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

• ChemBase编号: 835132
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(c2nnn[nH]2)cccc1)C1CC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H21N7O/c1-11-16(12(2)24(3)21-11)10-25(13-8-9-13)18(26)15-7-5-4-6-14(15)17-19-22-23-20-17/h4-7,13H,8-10H2,1-3H3,(H,19,20,22,23)
• InChIKey: HRTXXSIMTRXIAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1415663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31064588
• LogD (pH = 7.4): -0.101852946
• Log P: 1.2280315
• 摩尔折射率: 122.7604 cm^3
• 极化性: 36.838085 Å^3
• 极化表面积: 92.59 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: 0.32
• LOG S: -3.35
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5