N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 855259
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCC1(O)CNCC1
• InChI: InChI=1S/C14H22N4O2/c1-18-11-5-3-2-4-10(11)12(17-18)13(19)16-9-14(20)6-7-15-8-14/h15,20H,2-9H2,1H3,(H,16,19)
• InChIKey: NIAPJWAFQKZDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -3.3382487
• LogD (pH = 7.4): -2.9312918
• Log P: -0.10491442
• 摩尔折射率: 87.5511 cm^3
• 极化性: 28.880934 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.818391
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: -0.71
• LOG S: -1.93
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4