1-ethyl-3-(propan-2-yl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 391206
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1(CCCC1)N1CCCC1)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-4-23-17(13-16(21-23)15(2)3)18(24)20-14-19(9-5-6-10-19)22-11-7-8-12-22/h13,15H,4-12,14H2,1-3H3,(H,20,24)
• InChIKey: QIAIORIZLMGQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{[1-(1-pyrrolidinyl)cyclopentyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.390865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4810302
• LogD (pH = 7.4): 0.97323006
• Log P: 2.8300362
• 摩尔折射率: 109.2184 cm^3
• 极化性: 37.506187 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.26
• LOG S: -3.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6