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

• ChemBase编号: 839956
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCC1(Cn2c(ncc2)C)CC1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H24N6O/c1-10-13(11(2)21-20-10)14(17)15(23)19-8-16(4-5-16)9-22-7-6-18-12(22)3/h6-7,14H,4-5,8-9,17H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: KKMSQMNLNVBDNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.729481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4345117
• LogD (pH = 7.4): -1.0976205
• Log P: -0.5612966
• 摩尔折射率: 88.7125 cm^3
• 极化性: 33.738 Å^3
• 极化表面积: 101.62 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: -0.68
• LOG S: -2.24
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 6