5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 424966
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCC1CCCCO1
• InChI: InChI=1S/C18H21N5O2/c24-18(19-10-14-5-3-4-8-25-14)16-9-13(21-22-16)11-23-12-20-15-6-1-2-7-17(15)23/h1-2,6-7,9,12,14H,3-5,8,10-11H2,(H,19,24)(H,21,22)
• InChIKey: UAFXVCKYFNWSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.617042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.469926
• LogD (pH = 7.4): 1.724847
• Log P: 1.7551627
• 摩尔折射率: 94.5015 cm^3
• 极化性: 36.660408 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -5.03
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5