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

• ChemBase编号: 461523
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1cc(c2nnn[nH]2)ccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cccc(c1)c1[nH]nnn1
• InChI: InChI=1S/C17H21N7O/c1-11-15(12(2)24(3)21-11)7-8-16(25)18-10-13-5-4-6-14(9-13)17-19-22-23-20-17/h4-6,9H,7-8,10H2,1-3H3,(H,18,25)(H,19,20,22,23)
• InChIKey: ZLEHZIVEZROXSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2990212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14582752
• LogD (pH = 7.4): -0.36233538
• Log P: 1.0081686
• 摩尔折射率: 119.3049 cm^3
• 极化性: 35.92892 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 1.16
• LOG S: -2.67
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6