N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-[5-(1-phenylcyclopentyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide

• ChemBase编号: 635536
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)Cn1nc(nn1)C1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)Cn1nnc(n1)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H25N7O/c1-27-19(16-10-7-11-17(16)24-27)22-18(29)14-28-25-20(23-26-28)21(12-5-6-13-21)15-8-3-2-4-9-15/h2-4,8-9H,5-7,10-14H2,1H3,(H,22,29)
• InChIKey: LFSAYCWDFMAWAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.073723 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.471522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8583
• LogD (pH = 7.4): 3.8587046
• Log P: 3.85871
• 摩尔折射率: 144.5171 cm^3

Provided by Chembridge

• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.61