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

• ChemBase编号: 703440
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C19H28N4OS/c1-15(2)12-16-13-18(21(3)20-16)19(24)23-8-5-7-22(9-10-23)14-17-6-4-11-25-17/h4,6,11,13,15H,5,7-10,12,14H2,1-3H3
• InChIKey: IWCVTSDPNIKEON-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-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5008883
• LogD (pH = 7.4): 2.2189193
• Log P: 2.727027
• 摩尔折射率: 114.4967 cm^3
• 极化性: 39.118065 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5