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

• ChemBase编号: 832582
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CCCC)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H30N6O/c1-2-3-8-16-14-26(24-21-16)13-15-7-6-11-25(12-15)20(27)19-17-9-4-5-10-18(17)22-23-19/h14-15H,2-13H2,1H3,(H,22,23)
• InChIKey: MQADFRHRLRJJDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.33472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9015536
• LogD (pH = 7.4): 2.9016104
• Log P: 2.9016612
• 摩尔折射率: 117.4741 cm^3
• 极化性: 39.60853 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.84
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6