3-(2-methylpiperidin-1-yl)-N-[4-(1H-pyrazol-5-yl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 447515
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H25N5O/c1-14-4-2-3-11-24(14)17-12-23(13-17)19(25)21-16-7-5-15(6-8-16)18-9-10-20-22-18/h5-10,14,17H,2-4,11-13H2,1H3,(H,20,22)(H,21,25)
• InChIKey: ZKGXAYLZVOLZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpiperidin-1-yl)-N-[4-(1H-pyrazol-5-yl)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methylpiperidin-1-yl)-N-[4-(2H-pyrazol-3-yl)phenyl]azetidine-1-carboxamide
• 别名: 3-(2-methylpiperidin-1-yl)-N-[4-(1H-pyrazol-5-yl)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.064855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.109885976
• LogD (pH = 7.4): 1.6558144
• Log P: 2.370001
• 摩尔折射率: 100.3733 cm^3
• 极化性: 38.89956 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.84
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3