N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 523401
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H27N7O/c1-13(2)19-21-8-9-27(19)11-14-10-17(24-22-14)20(28)26(3)12-18-15-6-4-5-7-16(15)23-25-18/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: DCNFYYVIPVIACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5125065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4422234
• LogD (pH = 7.4): 2.2556174
• Log P: 2.4040165
• 摩尔折射率: 109.5204 cm^3
• 极化性: 40.178574 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -5.51
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 5