5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[3-(oxolan-3-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 528747
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCCC1COCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCCCC1COCC1
• InChI: InChI=1S/C19H23N5O2/c25-19(20-8-3-4-14-7-9-26-12-14)17-10-15(22-23-17)11-24-13-21-16-5-1-2-6-18(16)24/h1-2,5-6,10,13-14H,3-4,7-9,11-12H2,(H,20,25)(H,22,23)
• InChIKey: KZJXODLDCSYZSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.628566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4731281
• LogD (pH = 7.4): 1.7286708
• Log P: 1.7583605
• 摩尔折射率: 99.5403 cm^3
• 极化性: 38.50092 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.13
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7