5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 425038
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C)CC
• InChI: InChI=1S/C19H26N6O/c1-4-24(5-2)11-10-23(3)19(26)17-12-15(21-22-17)13-25-14-20-16-8-6-7-9-18(16)25/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,21,22)
• InChIKey: XLXDTXCTRFXVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.635094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6439358
• LogD (pH = 7.4): 0.22017297
• Log P: 1.4281342
• 摩尔折射率: 104.0588 cm^3
• 极化性: 40.067406 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.27
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 8