N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 614788
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C16H19N5O2/c1-10-7-11(2)21(20-10)6-5-17-16(23)12-3-4-13-14(8-12)19-15(9-22)18-13/h3-4,7-8,22H,5-6,9H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: KECHTNAHGYGETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.704411
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.18523301
• LogD (pH = 7.4): 0.19977035
• Log P: 0.20014946
• 摩尔折射率: 97.8201 cm^3
• 极化性: 33.548016 Å^3
• 极化表面积: 95.83 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: 3
• Log P: 0.49
• LOG S: -1.9
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5