N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 582522
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCc2n[nH]c3c2CCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H17N7O/c24-16(17-8-15-13-2-1-3-14(13)19-20-15)12-6-4-11(5-7-12)9-23-10-18-21-22-23/h4-7,10H,1-3,8-9H2,(H,17,24)(H,19,20)
• InChIKey: HJCXBDGNLOKVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.726003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0332966
• LogD (pH = 7.4): 1.0334079
• Log P: 1.0334094
• 摩尔折射率: 102.8128 cm^3
• 极化性: 32.50534 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 1.31
• LOG S: -2.68
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5