1-methyl-N-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}azepan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 500146
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nn(cc1)C)C(=O)NC1CCN(Cc2n[nH]c(c2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(CC1)NC(=O)c1ccn(n1)C)C
• InChI: InChI=1S/C19H30N6O/c1-14(2)11-16-12-17(22-21-16)13-25-8-4-5-15(6-10-25)20-19(26)18-7-9-24(3)23-18/h7,9,12,14-15H,4-6,8,10-11,13H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: XACBEGKDKLBQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}azepan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}azepan-4-yl)pyrazole-3-carboxamide
• 别名: N-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-azepanyl}-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.039331716
• LogD (pH = 7.4): 1.6496844
• Log P: 1.9692419
• 摩尔折射率: 115.2613 cm^3
• 极化性: 39.120556 Å^3
• 极化表面积: 78.84 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: 0.8
• LOG S: -2.5
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6