N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 570483
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC[C@@H]1[C@H](CNC1)CO
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC[C@H]1CNC[C@@H]1CO
• InChI: InChI=1S/C13H22N4O2/c1-2-3-11-4-12(17-16-11)13(19)15-7-9-5-14-6-10(9)8-18/h4,9-10,14,18H,2-3,5-8H2,1H3,(H,15,19)(H,16,17)/t9-,10-/m1/s1
• InChIKey: SAXMSSUKMAPHLP-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 73.9935 cm^3
• 极化性: 27.915178 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.753682
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.017983
• LogD (pH = 7.4): -3.7510056
• Log P: -1.9465467

Provided by Chembridge

• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 4
• Log P: 0.21
• LOG S: -2.63