5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 441980
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)CC#C
• InChI: InChI=1S/C20H21N5O/c1-5-7-24(8-6-2)20(26)18-11-16(22-23-18)12-25-13-21-17-9-14(3)15(4)10-19(17)25/h1,6,9-11,13H,2,7-8,12H2,3-4H3,(H,22,23)
• InChIKey: XVQRUBUDBLXLQY-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-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide
• 别名: N-allyl-5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-2-propyn-1-yl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.41733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5144904
• LogD (pH = 7.4): 3.073953
• Log P: 3.1018567
• 摩尔折射率: 103.3678 cm^3
• 极化性: 38.885742 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.87
• LOG S: -5.5
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7