1-methyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 461396
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N[C@@H]1[C@H](NC(C)C)CC1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H28N6O/c1-10(2)19-13-7-8-14(13)20-18(25)16-9-15(22-24(16)6)17-11(3)21-23(5)12(17)4/h9-10,13-14,19H,7-8H2,1-6H3,(H,20,25)/t13-,14+/m1/s1
• InChIKey: VMQHRSOUEVQGQK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.730813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0762084
• LogD (pH = 7.4): -1.1346703
• Log P: 1.1216018
• 摩尔折射率: 120.996 cm^3
• 极化性: 38.475624 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5