5-(1H-indol-1-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 401390
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C20H21N5OS/c1-13(2)20-22-16(12-27-20)10-21-19(26)17-9-15(23-24-17)11-25-8-7-14-5-3-4-6-18(14)25/h3-9,12-13H,10-11H2,1-2H3,(H,21,26)(H,23,24)
• InChIKey: BWFRWRRMIVTGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.668072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5349414
• LogD (pH = 7.4): 3.5135818
• Log P: 3.5358334
• 摩尔折射率: 106.7627 cm^3
• 极化性: 41.18108 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: 2.31
• LOG S: -3.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6