1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase编号: 612239
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(n2nnc(c2)CN2CC(CC2)(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)n1nnc(c1)CN1CCC(C1)(C)C
• InChI: InChI=1S/C21H31N7O/c1-21(2)8-11-26(14-21)12-15-13-28(25-22-15)16-6-9-27(10-7-16)20(29)19-17-4-3-5-18(17)23-24-19/h13,16H,3-12,14H2,1-2H3,(H,23,24)
• InChIKey: VVYPREGKYSFBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine
• 别名: 3-[(4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.947569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15631048
• LogD (pH = 7.4): 1.4484727
• Log P: 1.7615583
• 摩尔折射率: 124.3705 cm^3
• 极化性: 42.32779 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.73
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4