(2R)-2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-methylpentanamide

• ChemBase编号: 350235
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1[nH]c2c(c1CNC(=O)[C@@H](CC(C)C)N)CCC2
• Canonical SMILES: CC(C[C@H](C(=O)NCc1n[nH]c2c1CCC2)N)C
• InChI: InChI=1S/C13H22N4O/c1-8(2)6-10(14)13(18)15-7-12-9-4-3-5-11(9)16-17-12/h8,10H,3-7,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m1/s1
• InChIKey: HIDJJHGLVNUTPF-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-methylpentanamide
• IUPAC传统名: (2R)-2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-methylpentanamide
• 别名: (2R)-2-amino-4-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pentanamide

理论计算性质

JChem

• Acid pKa: 13.7854
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.705194
• LogD (pH = 7.4): -0.09226826
• Log P: 0.9740405
• 摩尔折射率: 71.5803 cm^3
• 极化性: 27.40028 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.02
• LOG S: -1.9
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5