3-(3-methoxyphenyl)-N-[1-(pyrrolidin-1-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 423586
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(CN1CCCC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(CN1CCCC1)C
• InChI: InChI=1S/C18H24N4O2/c1-13(12-22-8-3-4-9-22)20-18(23)16-11-19-21-17(16)14-6-5-7-15(10-14)24-2/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: WBFAWMRBYPQLBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.740343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9816084
• LogD (pH = 7.4): 0.7126306
• Log P: 1.827862
• 摩尔折射率: 94.9268 cm^3
• 极化性: 37.13314 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.41
• LOG S: -2.8
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6