N-cyclopropyl-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}acetamide

• ChemBase编号: 558870
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCC(=O)NC1CC1)C
• InChI: InChI=1S/C14H22N4O2/c1-9(2)6-11-7-12(18(3)17-11)14(20)15-8-13(19)16-10-4-5-10/h7,9-10H,4-6,8H2,1-3H3,(H,15,20)(H,16,19)
• InChIKey: WSYAUSJYRINSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}acetamide
• IUPAC传统名: N-cyclopropyl-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}acetamide
• 别名: N-[2-(cyclopropylamino)-2-oxoethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.236867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31911165
• LogD (pH = 7.4): 0.3191973
• Log P: 0.31919843
• 摩尔折射率: 87.1967 cm^3
• 极化性: 28.751032 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.57
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6