(1S,3R)-3-amino-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 481963
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H26N4O/c1-11-7-12(2)20(19-11)10-16(5-6-16)9-18-15(21)13-3-4-14(17)8-13/h7,13-14H,3-6,8-10,17H2,1-2H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: XWRBGYJYEIVFEU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.787776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5303922
• LogD (pH = 7.4): -2.1231318
• Log P: 0.49714237
• 摩尔折射率: 93.8469 cm^3
• 极化性: 32.19477 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.88
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5