N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 427027
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCCC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-23(19(24)17-15-9-5-6-10-16(15)21-22-17)11-14-12-25-18(20-14)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,21,22)
• InChIKey: MKGGVMDXCMVYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.949154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6670167
• LogD (pH = 7.4): 3.667127
• Log P: 3.6671286
• 摩尔折射率: 110.1593 cm^3
• 极化性: 37.78483 Å^3
• 极化表面积: 61.88 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: 2.82
• LOG S: -4.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4