5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 344562
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H25N7O/c1-14(2)27(12-16-10-22-26(4)11-16)21(29)19-9-17(24-25-19)13-28-15(3)23-18-7-5-6-8-20(18)28/h5-11,14H,12-13H2,1-4H3,(H,24,25)
• InChIKey: VCLOBAKJJQFTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-isopropyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-isopropyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.457369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5112149
• LogD (pH = 7.4): 2.1392372
• Log P: 2.1644619
• 摩尔折射率: 123.6666 cm^3
• 极化性: 42.93411 Å^3
• 极化表面积: 84.63 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.73
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5