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

• ChemBase编号: 746924
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(C(=O)N(C(c2c([nH]nc2C)C)C)C)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C19H27N7O/c1-11(2)18-20-7-8-26(18)10-15-9-16(24-23-15)19(27)25(6)14(5)17-12(3)21-22-13(17)4/h7-9,11,14H,10H2,1-6H3,(H,21,22)(H,23,24)
• InChIKey: TWSQXVFIQFMENZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.502298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8893116
• LogD (pH = 7.4): 1.7051938
• Log P: 1.8537034
• 摩尔折射率: 106.6889 cm^3
• 极化性: 39.06086 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: -0.22
• LOG S: -3.02
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6