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

• ChemBase编号: 680995
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(Cn2nnc(c2)c2ncccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c28-20(19-15-4-3-6-16(15)22-24-19)26-10-7-14(8-11-26)12-27-13-18(23-25-27)17-5-1-2-9-21-17/h1-2,5,9,13-14H,3-4,6-8,10-12H2,(H,22,24)
• InChIKey: WFKRMNKYABXIEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.948036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.251762
• LogD (pH = 7.4): 2.2517726
• Log P: 2.2517729
• 摩尔折射率: 116.9926 cm^3
• 极化性: 40.451912 Å^3
• 极化表面积: 92.59 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: 0.84
• LOG S: -2.67
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4