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

• ChemBase编号: 854069
• 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)Cn1c(ncc1)C(C)C)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H25N7O/c1-5-14(16-6-7-20-24(16)4)21-18(26)15-10-13(22-23-15)11-25-9-8-19-17(25)12(2)3/h6-10,12,14H,5,11H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: AAARTBUPXJOCQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.604332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.903513
• LogD (pH = 7.4): 1.7016269
• Log P: 1.7368382
• 摩尔折射率: 111.6685 cm^3
• 极化性: 37.30193 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.8
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7