[1-(1H-indazole-3-carbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 464638
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H21N5O2/c1-22-11-8-19-17(22)16(24)12-6-9-23(10-7-12)18(25)15-13-4-2-3-5-14(13)20-21-15/h2-5,8,11-12,16,24H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: KKHSSHMABYGVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-indazole-3-carbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(1H-indazole-3-carbonyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(1H-indazol-3-ylcarbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.198479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5107131
• LogD (pH = 7.4): 0.86491036
• Log P: 0.8736127
• 摩尔折射率: 94.6516 cm^3
• 极化性: 36.591915 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.65
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3