1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase编号: 838970
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCCN(CC1)C(=O)C1CCCO1)C
• InChI: InChI=1S/C19H30N4O3/c1-14(2)12-15-13-16(21(3)20-15)18(24)22-7-5-8-23(10-9-22)19(25)17-6-4-11-26-17/h13-14,17H,4-12H2,1-3H3
• InChIKey: HTWHOPFHNDHTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.940926
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7601145
• LogD (pH = 7.4): 0.760198
• Log P: 0.76019907
• 摩尔折射率: 111.0051 cm^3
• 极化性: 37.923363 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4