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

• ChemBase编号: 743077
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CC(c1ncccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccn1)c1ccccc1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H28N4O/c1-18-14-19(2)28(27-18)17-24(11-12-24)16-26-23(29)15-21(20-8-4-3-5-9-20)22-10-6-7-13-25-22/h3-10,13-14,21H,11-12,15-17H2,1-2H3,(H,26,29)
• InChIKey: GHCAJLVOBMCDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9147265
• LogD (pH = 7.4): 2.9335077
• Log P: 2.9337513
• 摩尔折射率: 125.3304 cm^3
• 极化性: 44.165703 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8