1-ethyl-5-methyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 639804
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H25N5O/c1-3-23-14(2)16(12-21-23)18(24)20-13-17(22-9-4-5-10-22)15-7-6-8-19-11-15/h6-8,11-12,17H,3-5,9-10,13H2,1-2H3,(H,20,24)
• InChIKey: FMZUSUILDALLAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.745323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1413584
• LogD (pH = 7.4): 0.5588909
• Log P: 1.0228013
• 摩尔折射率: 106.5208 cm^3
• 极化性: 35.879745 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6