3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 364708
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H25N5O/c27-21(19-17-8-1-2-9-18(17)23-24-19)26-11-4-7-16(14-26)20-22-10-12-25(20)13-15-5-3-6-15/h1-2,8-10,12,15-16H,3-7,11,13-14H2,(H,23,24)
• InChIKey: PMCZXMFWCDUYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indazole
• 别名: 3-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.198129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.192531
• LogD (pH = 7.4): 2.8297195
• Log P: 2.8591769
• 摩尔折射率: 105.0503 cm^3
• 极化性: 40.77073 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4