5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 748486
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C20H23N7O/c1-12-5-17-19(6-13(12)2)27(11-21-17)10-16-7-18(25-24-16)20(28)23-14(3)15-8-22-26(4)9-15/h5-9,11,14H,10H2,1-4H3,(H,23,28)(H,24,25)
• InChIKey: VQERGWKIYQPWCM-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-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.9002824
• LogD (pH = 7.4): 2.4388816
• Log P: 2.487756
• 摩尔折射率: 119.663 cm^3
• 极化性: 41.01394 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.590858
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 0.75
• LOG S: -2.59
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2