N-[(1S,3R)-3-aminocyclopentyl]-5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 541345
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)NC(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C13H20N4O/c1-7-11(12(17-16-7)8-2-3-8)13(18)15-10-5-4-9(14)6-10/h8-10H,2-6,14H2,1H3,(H,15,18)(H,16,17)/t9-,10+/m1/s1
• InChIKey: YPJGDNBRJOFYSV-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3R)-3-aminocyclopentyl]-5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,3R)-3-aminocyclopentyl]-3-cyclopropyl-5-methyl-2H-pyrazole-4-carboxamide
• 别名: N-[(1S*,3R*)-3-aminocyclopentyl]-5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 0.69
• LOG S: -1.6

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.986336
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.1245227
• LogD (pH = 7.4): -2.5747986
• Log P: -0.43211257
• 摩尔折射率: 70.3517 cm^3
• 极化性: 26.470396 Å^3
• 极化表面积: 83.8 Å^2