5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 350774
• 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)Cn1cnc2c1cccc2)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1cscc1
• InChI: InChI=1S/C19H19N5OS/c1-13(8-14-6-7-26-11-14)21-19(25)17-9-15(22-23-17)10-24-12-20-16-4-2-3-5-18(16)24/h2-7,9,11-13H,8,10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: CTVNTMCGHMOPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-methyl-2-(3-thienyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.610111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.816917
• LogD (pH = 7.4): 3.0714564
• Log P: 3.1021564
• 摩尔折射率: 102.538 cm^3
• 极化性: 39.41259 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: 1.49
• LOG S: -3.14
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6