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

• ChemBase编号: 826817
• 分子式: C12H13N9O
• 平均质量: 299.29132
• 单一同位素质量: 299.12430608
• SMILES: c1(n2nnnc2)c(C(=O)NCc2n[nH]c3c2CCC3)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H13N9O/c22-12(8-4-14-18-11(8)21-6-15-19-20-21)13-5-10-7-2-1-3-9(7)16-17-10/h4,6H,1-3,5H2,(H,13,22)(H,14,18)(H,16,17)
• InChIKey: SZGAZKALCNINEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.033279
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.13459347
• LogD (pH = 7.4): -0.13447526
• Log P: -0.13446376
• 摩尔折射率: 81.6594 cm^3
• 极化性: 27.690573 Å^3
• 极化表面积: 130.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.32
• 极化表面积: 130.06 Å^2
• 可自由旋转的化学键: 4