2-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 512324
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-13-6-3-5-9-23(13)14-11-22(12-14)18(24)17-10-16(20-21-17)15-7-2-4-8-19-15/h2,4,7-8,10,13-14H,3,5-6,9,11-12H2,1H3,(H,20,21)
• InChIKey: XDOJFLIMUCJXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• 别名: 2-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-pyrazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 8.860117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34120154
• LogD (pH = 7.4): 1.3575387
• Log P: 1.6247464
• 摩尔折射率: 93.0111 cm^3
• 极化性: 36.68219 Å^3
• 极化表面积: 65.12 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: 0.23
• LOG S: -3.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3