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

• ChemBase编号: 681622
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc2ncn(c2cc1)CCO)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H23N5O2/c1-12-8-13(2)23(21-12)14(3)10-19-18(25)15-4-5-17-16(9-15)20-11-22(17)6-7-24/h4-5,8-9,11,14,24H,6-7,10H2,1-3H3,(H,19,25)
• InChIKey: ZASVFQYGDHJBBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.571464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7748833
• LogD (pH = 7.4): 0.8435189
• Log P: 0.8444819
• 摩尔折射率: 107.285 cm^3
• 极化性: 37.150257 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6