N-{2-[cyclopentyl(methyl)amino]ethyl}-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 684034
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(CCN(C1CCCC1)C)C)CC(C)C
• InChI: InChI=1S/C19H34N4O/c1-6-23-18(14-16(20-23)13-15(2)3)19(24)22(5)12-11-21(4)17-9-7-8-10-17/h14-15,17H,6-13H2,1-5H3
• InChIKey: DECBTFNLINJJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-2-ethyl-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-1-ethyl-3-isobutyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43791303
• LogD (pH = 7.4): 0.9382596
• Log P: 2.9127476
• 摩尔折射率: 111.2596 cm^3
• 极化性: 38.23521 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8