N-[(1S,2R)-2-aminocyclobutyl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide

• ChemBase编号: 647022
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c12c(n(nc1c1ccccc1)C)sc(c2)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1cc2c(s1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C17H18N4OS/c1-21-17-11(15(20-21)10-5-3-2-4-6-10)9-14(23-17)16(22)19-13-8-7-12(13)18/h2-6,9,12-13H,7-8,18H2,1H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: CSQKTGJBJRHWMZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.067969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4310962
• LogD (pH = 7.4): 0.7064983
• Log P: 2.5239084
• 摩尔折射率: 100.674 cm^3
• 极化性: 36.36445 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.93
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3