N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 772880
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H20N4OS/c1-13-6-7-18(25-13)15-12-16(22-21-15)19(24)20-9-11-23-10-8-14-4-2-3-5-17(14)23/h2-7,12H,8-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: YMAIQFCKQITSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.993635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6700244
• LogD (pH = 7.4): 3.6667314
• Log P: 3.677485
• 摩尔折射率: 102.1356 cm^3
• 极化性: 38.64475 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.97
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5