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

• ChemBase编号: 633168
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24FN5O/c1-13-9-14(2)26(25-13)12-20(7-8-20)11-22-19(27)6-5-18-23-16-4-3-15(21)10-17(16)24-18/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: WAEDZHMESOWWNZ-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-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.900527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6550837
• LogD (pH = 7.4): 1.8911718
• Log P: 1.8952882
• 摩尔折射率: 111.7939 cm^3
• 极化性: 39.436096 Å^3
• 极化表面积: 75.6 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: 2.28
• LOG S: -3.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7