N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 697994
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)N[C@@H]1[C@H](NC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C21H28FN5O/c1-2-27-10-8-16(9-11-27)24-18-6-7-19(18)25-21(28)17-13-23-26-20(17)14-4-3-5-15(22)12-14/h3-5,12-13,16,18-19,24H,2,6-11H2,1H3,(H,23,26)(H,25,28)/t18-,19+/m1/s1
• InChIKey: MFWVLRUZXQODHF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.886446
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1359444
• LogD (pH = 7.4): -0.7448694
• Log P: 1.4485687
• 摩尔折射率: 108.5066 cm^3
• 极化性: 42.427277 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.53
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6