(1S,3R)-3-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}cyclopentane-1-carboxamide

• ChemBase编号: 713760
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(Sc2c(NC(=O)[C@@H]3C[C@H](N)CC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4OS/c1-10-16(11(2)21-20-10)23-15-6-4-3-5-14(15)19-17(22)12-7-8-13(18)9-12/h3-6,12-13H,7-9,18H2,1-2H3,(H,19,22)(H,20,21)/t12-,13+/m0/s1
• InChIKey: CXXCHKJFHHGZKS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.870488
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8156209
• LogD (pH = 7.4): -0.41005936
• Log P: 2.2101543
• 摩尔折射率: 96.9619 cm^3
• 极化性: 36.341835 Å^3
• 极化表面积: 83.8 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: 3
• Log P: 2.32
• LOG S: -3.59
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4