2-[cyclopentyl(methyl)amino]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide

• ChemBase编号: 425276
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)CN(C1CCCC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CN(C1CCCC1)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H34N4O2/c1-6-23-16(3)18(15(2)20-23)13-22(11-12-25-5)19(24)14-21(4)17-9-7-8-10-17/h17H,6-14H2,1-5H3
• InChIKey: IYDLYMBGKIBWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide
• 别名: 2-[cyclopentyl(methyl)amino]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3947685
• LogD (pH = 7.4): 0.36346123
• Log P: 1.4563613
• 摩尔折射率: 113.1508 cm^3
• 极化性: 39.057705 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9