3-{4-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 447800
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(n2nnc(c2)c2ccncc2)CC1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N1CCC(CC1)n1nnc(c1)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c28-20(19-16-3-1-2-4-17(16)22-24-19)26-11-7-15(8-12-26)27-13-18(23-25-27)14-5-9-21-10-6-14/h5-6,9-10,13,15H,1-4,7-8,11-12H2,(H,22,24)
• InChIKey: AWSBZYGVLYTACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{4-[4-(pyridin-4-yl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-({4-[4-(4-pyridinyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.335509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4899018
• LogD (pH = 7.4): 1.4937642
• Log P: 1.4938635
• 摩尔折射率: 116.9418 cm^3
• 极化性: 40.520706 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.44
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3