N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 690214
• 分子式: C14H15N7OS
• 平均质量: 329.3802
• 单一同位素质量: 329.10587914
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H15N7OS/c1-21-14(18-19-20-21)23-9-8-15-13(22)11-4-2-10(3-5-11)12-6-7-16-17-12/h2-7H,8-9H2,1H3,(H,15,22)(H,16,17)
• InChIKey: AXVRDWZUCHMRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.376419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6186411
• LogD (pH = 7.4): 1.6187884
• Log P: 1.6187904
• 摩尔折射率: 102.4857 cm^3
• 极化性: 34.10643 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: 1.1
• LOG S: -2.54
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6