(1S,3R)-3-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 351005
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)N(CCc1c[nH]nc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C12H20N4O/c1-16(5-4-9-7-14-15-8-9)12(17)10-2-3-11(13)6-10/h7-8,10-11H,2-6,13H2,1H3,(H,14,15)/t10-,11+/m0/s1
• InChIKey: NFXQRXZFKZDBOK-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.295631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1149366
• LogD (pH = 7.4): -2.7105198
• Log P: -0.09028465
• 摩尔折射率: 67.2425 cm^3
• 极化性: 25.718243 Å^3
• 极化表面积: 75.01 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: -0.65
• LOG S: -1.68
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4