N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 323698
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)C1(N2CCCC2)CCCC1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)C1(CCCC1)N1CCCC1)C)C
• InChI: InChI=1S/C19H32N4O/c1-5-23-16(4)17(15(3)21-23)14(2)20-18(24)19(10-6-7-11-19)22-12-8-9-13-22/h14H,5-13H2,1-4H3,(H,20,24)
• InChIKey: SSNHRABKEZKUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.067436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7413447
• LogD (pH = 7.4): 0.9438623
• Log P: 2.3301804
• 摩尔折射率: 109.2102 cm^3
• 极化性: 37.633846 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.65
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5