N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 412846
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H22N4O2/c1-18-7-9(6-10(18)8-19)15-14(20)13-11-4-2-3-5-12(11)16-17-13/h9-10,19H,2-8H2,1H3,(H,15,20)(H,16,17)/t9-,10+/m1/s1
• InChIKey: LMGVZQLKGMZANC-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.424327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3482573
• LogD (pH = 7.4): -0.6161103
• Log P: -0.06557109
• 摩尔折射率: 77.2046 cm^3
• 极化性: 28.955793 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.18
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3