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

• ChemBase编号: 653790
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(c2c(c1CNC(=O)C1CN(CC(=O)N)CCC1)cc(cc2)C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H25N5O2/c1-12-5-6-16-14(8-12)15(21-22(16)2)9-20-18(25)13-4-3-7-23(10-13)11-17(19)24/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: WFARAAJEQLQUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(1,5-dimethylindazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.27732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7597691
• LogD (pH = 7.4): -0.10560199
• Log P: 0.27306604
• 摩尔折射率: 107.2044 cm^3
• 极化性: 37.94761 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.05
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5