3-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-5-methyl-1H-indazole

• ChemBase编号: 603107
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C18H21N5O/c1-13-2-3-16-15(10-13)17(21-20-16)18(24)23-7-4-14(5-8-23)11-22-9-6-19-12-22/h2-3,6,9-10,12,14H,4-5,7-8,11H2,1H3,(H,20,21)
• InChIKey: LONXSNCWKFZMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-5-methyl-1H-indazole
• IUPAC传统名: 3-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-5-methyl-1H-indazole
• 别名: 3-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-5-methyl-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.3895645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3366271
• LogD (pH = 7.4): 1.800404
• Log P: 1.8692611
• 摩尔折射率: 93.8046 cm^3
• 极化性: 35.895424 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.7
• LOG S: -4.31
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3