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

• ChemBase编号: 461605
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H26N6O/c29-22(20-18-5-1-2-6-19(18)25-26-20)28-12-3-4-17(15-28)21-24-11-13-27(21)14-16-7-9-23-10-8-16/h7-11,13,17H,1-6,12,14-15H2,(H,25,26)
• InChIKey: UIGKBIAUPUMUHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4226406
• LogD (pH = 7.4): 2.3066206
• Log P: 2.3383014
• 摩尔折射率: 112.149 cm^3
• 极化性: 41.80757 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.17
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4