5-(1H-indol-1-ylmethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 853784
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H19N5OS/c1-2-15(19-20-8-10-26-19)21-18(25)16-11-14(22-23-16)12-24-9-7-13-5-3-4-6-17(13)24/h3-11,15H,2,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: JZVDAZCULNSCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.647995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2517567
• LogD (pH = 7.4): 3.228958
• Log P: 3.2522278
• 摩尔折射率: 101.9877 cm^3
• 极化性: 39.42395 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.88
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6