3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide

• ChemBase编号: 313801
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CCc1nc(sc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H23N5OS/c1-11-7-12(2)21(20-11)10-16(5-6-16)9-18-14(22)4-3-13-8-23-15(17)19-13/h7-8H,3-6,9-10H2,1-2H3,(H2,17,19)(H,18,22)
• InChIKey: HWMFNGGUMONTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.338713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9246075
• LogD (pH = 7.4): 0.9878831
• Log P: 0.9887504
• 摩尔折射率: 102.1999 cm^3
• 极化性: 34.408146 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.29
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7