N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 487152
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: n1(c(nnc1CNC(=O)c1n[nH]c2c1CCC2)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H26N6O2S/c29-21(20-17-9-4-10-18(17)24-26-20)23-12-19-25-27-22(31-14-16-8-5-11-30-16)28(19)13-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,23,29)(H,24,26)
• InChIKey: LQLCPRNGLJCKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0035095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6475832
• LogD (pH = 7.4): 2.647612
• Log P: 2.6476135
• 摩尔折射率: 123.5712 cm^3
• 极化性: 45.613754 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -6.17
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8