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

• ChemBase编号: 716513
• 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)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H26N6O/c29-22(20-18-6-1-2-7-19(18)25-26-20)27-12-8-16(9-13-27)21-24-11-14-28(21)15-17-5-3-4-10-23-17/h3-5,10-11,14,16H,1-2,6-9,12-13,15H2,(H,25,26)
• InChIKey: POCWYAGUOCXZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-({4-[1-(pyridin-2-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: 13.962194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5097085
• LogD (pH = 7.4): 2.2349646
• Log P: 2.263866
• 摩尔折射率: 111.7808 cm^3
• 极化性: 41.81014 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: 0.45
• LOG S: -1.13
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4