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

• ChemBase编号: 519737
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)Cc1[nH]nc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C18H25N7O/c1-11-8-12(2)25(23-11)10-15-9-17(22-21-15)18(26)24(5)7-6-16-13(3)19-20-14(16)4/h8-9H,6-7,10H2,1-5H3,(H,19,20)(H,21,22)
• InChIKey: ZTNHWERAPDPDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.145423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0066073
• LogD (pH = 7.4): 1.0051665
• Log P: 1.0127882
• 摩尔折射率: 114.1761 cm^3
• 极化性: 37.141834 Å^3
• 极化表面积: 95.49 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: 0.03
• LOG S: -3.13
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6