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

• ChemBase编号: 510614
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCC1COCC1
• InChI: InChI=1S/C17H19N5O2/c23-17(18-8-12-5-6-24-10-12)15-7-13(20-21-15)9-22-11-19-14-3-1-2-4-16(14)22/h1-4,7,11-12H,5-6,8-10H2,(H,18,23)(H,20,21)
• InChIKey: UICCXAGPWXFJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(tetrahydrofuran-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.626996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6255469
• LogD (pH = 7.4): 0.8810059
• Log P: 0.9107799
• 摩尔折射率: 90.2395 cm^3
• 极化性: 34.820507 Å^3
• 极化表面积: 84.83 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: 2
• Log P: -0.55
• LOG S: -2.41
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5