1-methyl-3-(2-methylpropyl)-N-[(3R)-pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 371866
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@@H]1CCNC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N[C@H]1CNCC1)C)C
• InChI: InChI=1S/C13H22N4O/c1-9(2)6-11-7-12(17(3)16-11)13(18)15-10-4-5-14-8-10/h7,9-10,14H,4-6,8H2,1-3H3,(H,15,18)/t10-/m1/s1
• InChIKey: CZIZRLJVEQVNFB-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[(3R)-pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[(3R)-pyrrolidin-3-yl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[(3R)-3-pyrrolidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6902163
• LogD (pH = 7.4): -2.2687948
• Log P: 0.5427156
• 摩尔折射率: 82.473 cm^3
• 极化性: 27.19264 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.58
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4