5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(1-carbamoylcyclopentyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 536269
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c19-17(26)18(7-3-4-8-18)21-16(25)14-9-12(22-23-14)10-24-11-20-13-5-1-2-6-15(13)24/h1-2,5-6,9,11H,3-4,7-8,10H2,(H2,19,26)(H,21,25)(H,22,23)
• InChIKey: OZAQZMWWPCNQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(1-carbamoylcyclopentyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(1-carbamoylcyclopentyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.551789
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.86063176
• LogD (pH = 7.4): 1.1117235
• Log P: 1.1458946
• 摩尔折射率: 96.0056 cm^3
• 极化性: 37.185425 Å^3
• 极化表面积: 118.69 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: 4
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.32
• 极化表面积: 118.69 Å^2
• 可自由旋转的化学键: 5