N,1-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 665423
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CCCC2)C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-22(11-12-10-14(20-19-12)16-8-5-9-25-16)18(24)17-13-6-3-4-7-15(13)23(2)21-17/h5,8-10H,3-4,6-7,11H2,1-2H3,(H,19,20)
• InChIKey: APAMEVWGDBOLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.060148
• LogD (pH = 7.4): 3.060176
• Log P: 3.0601785
• 摩尔折射率: 110.8065 cm^3
• 极化性: 37.92189 Å^3
• 极化表面积: 66.81 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: 3.11
• LOG S: -4.44
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4