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

• ChemBase编号: 338529
• 分子式: C21H25ClN6OS
• 平均质量: 444.9808
• 单一同位素质量: 444.14990813
• SMILES: n1(c(nnc1CNC(=O)c1n[nH]c2c1CCC2)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2n[nH]c3c2CCC3)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C21H25ClN6OS/c1-13(2)11-28-18(10-23-20(29)19-15-7-5-9-17(15)24-26-19)25-27-21(28)30-12-14-6-3-4-8-16(14)22/h3-4,6,8,13H,5,7,9-12H2,1-2H3,(H,23,29)(H,24,26)
• InChIKey: RRHQIAVSYTVJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-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: 13.003608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.233248
• LogD (pH = 7.4): 4.2332783
• Log P: 4.2332797
• 摩尔折射率: 123.7115 cm^3
• 极化性: 45.680744 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -7.42
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7