N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 318333
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C18H18N4OS/c1-10-6-7-16(24-10)13-9-15(22-21-13)18(23)20-14-8-11-4-2-3-5-12(11)17(14)19/h2-7,9,14,17H,8,19H2,1H3,(H,20,23)(H,21,22)/t14-,17-/m0/s1
• InChIKey: IZRHEDFGHUPBBM-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.176749
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.607838E-4
• LogD (pH = 7.4): 1.476483
• Log P: 2.3416135
• 摩尔折射率: 95.5208 cm^3
• 极化性: 37.263275 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3