N-[(1R,3S)-3-(cyclobutylcarbamoyl)cyclopentyl]-5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 518644
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N[C@H]1C[C@@H](C(=O)NC2CCC2)CC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H27N5O3/c1-11-8-15(22-23(11)10-16(24)19-2)18(26)21-14-7-6-12(9-14)17(25)20-13-4-3-5-13/h8,12-14H,3-7,9-10H2,1-2H3,(H,19,24)(H,20,25)(H,21,26)/t12-,14+/m0/s1
• InChIKey: YQSJEUSYKKXNNK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(cyclobutylcarbamoyl)cyclopentyl]-5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(cyclobutylcarbamoyl)cyclopentyl]-5-methyl-1-[(methylcarbamoyl)methyl]pyrazole-3-carboxamide
• 别名: N-{(1R*,3S*)-3-[(cyclobutylamino)carbonyl]cyclopentyl}-5-methyl-1-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.197945
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.14013979
• LogD (pH = 7.4): -0.14013644
• Log P: -0.14013632
• 摩尔折射率: 107.7019 cm^3
• 极化性: 36.713867 Å^3
• 极化表面积: 105.12 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: -1.71
• LOG S: -1.69
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6