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

• ChemBase编号: 586484
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1n(c2c(c1CNC(=O)[C@@H]1C[C@H](N)CC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C16H22N4O/c1-2-20-15-6-4-3-5-13(15)14(19-20)10-18-16(21)11-7-8-12(17)9-11/h3-6,11-12H,2,7-10,17H2,1H3,(H,18,21)/t11-,12+/m0/s1
• InChIKey: BDCMUUZUFVRPNE-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.046303
• LogD (pH = 7.4): -1.6420201
• Log P: 0.9782119
• 摩尔折射率: 93.3609 cm^3
• 极化性: 33.147236 Å^3
• 极化表面积: 72.94 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: 0.79
• LOG S: -1.96
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4