3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 502236
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C19H25N5O2/c1-3-9-24-13-17(14(2)22-24)19(26)23(11-15-5-4-8-20-10-15)12-16-6-7-18(25)21-16/h4-5,8,10,13,16H,3,6-7,9,11-12H2,1-2H3,(H,21,25)/t16-/m0/s1
• InChIKey: GILNHZFBNVSNCB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-propyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.800233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45283595
• LogD (pH = 7.4): 0.524221
• Log P: 0.5252323
• 摩尔折射率: 110.1121 cm^3
• 极化性: 37.422623 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.11
• LOG S: -0.85
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7