5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 735445
• 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)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)NCC1CCCO1
• InChI: InChI=1S/C19H23N5O2/c1-12-6-16-18(7-13(12)2)24(11-21-16)10-14-8-17(23-22-14)19(25)20-9-15-4-3-5-26-15/h6-8,11,15H,3-5,9-10H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: CAFXFOMOLAGBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.619257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7500451
• LogD (pH = 7.4): 2.2901034
• Log P: 2.3374367
• 摩尔折射率: 99.9829 cm^3
• 极化性: 38.34334 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: 0.38
• LOG S: -2.1
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5