N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 783596
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1n(c2c(c1CNC(=O)c1cc(n[nH]1)c1sc(cc1)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H19N5OS/c1-11-4-6-17-13(8-11)16(23-24(17)3)10-20-19(25)15-9-14(21-22-15)18-7-5-12(2)26-18/h4-9H,10H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: RDARJHYHPRIXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.988195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4937873
• LogD (pH = 7.4): 3.4831426
• Log P: 3.493936
• 摩尔折射率: 114.6711 cm^3
• 极化性: 40.623814 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4