1-cyclopropanecarbonyl-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 407415
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1n(c2c(c1CNC(=O)C1CCN(C(=O)C3CC3)CC1)cc(cc2)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H26N4O2/c1-13-3-6-18-16(11-13)17(22-23(18)2)12-21-19(25)14-7-9-24(10-8-14)20(26)15-4-5-15/h3,6,11,14-15H,4-5,7-10,12H2,1-2H3,(H,21,25)
• InChIKey: OFMGUBIIEMEMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[(1,5-dimethylindazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.330512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4528016
• LogD (pH = 7.4): 1.4528084
• Log P: 1.4528085
• 摩尔折射率: 111.122 cm^3
• 极化性: 39.37527 Å^3
• 极化表面积: 67.23 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: 1.28
• LOG S: -2.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4