1,3-dimethyl-N-[(1R,3S)-3-[4-(propan-2-yl)piperazine-1-carbonyl]cyclopentyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 462025
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N3CCN(CC3)C(C)C)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)[C@H]1CC[C@H](C1)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)23-7-9-24(10-8-23)19(26)15-5-6-16(11-15)20-18(25)17-12-22(4)21-14(17)3/h12-13,15-16H,5-11H2,1-4H3,(H,20,25)/t15-,16+/m0/s1
• InChIKey: FFUZHXZWLKMDPY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(1R,3S)-3-[4-(propan-2-yl)piperazine-1-carbonyl]cyclopentyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(4-isopropylpiperazine-1-carbonyl)cyclopentyl]-1,3-dimethylpyrazole-4-carboxamide
• 别名: N-{(1R*,3S*)-3-[(4-isopropyl-1-piperazinyl)carbonyl]cyclopentyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6109295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5224838
• LogD (pH = 7.4): 0.1047985
• Log P: 0.44515085
• 摩尔折射率: 113.0142 cm^3
• 极化性: 38.73437 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.39
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4