N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 368429
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN5O/c1-3-14-18-7-10(8-19-14)16(23)20-9-12-15-11(17)5-4-6-13(15)22(2)21-12/h4-8H,3,9H2,1-2H3,(H,20,23)
• InChIKey: GRCDSQBMOHNDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.971045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1041005
• LogD (pH = 7.4): 2.1041148
• Log P: 2.104116
• 摩尔折射率: 100.075 cm^3
• 极化性: 34.37276 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.36
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4