N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 422293
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C(NCC1(CC1)Cn1ccnc1C)CCc1ccnn1C
• InChI: InChI=1S/C16H23N5O/c1-13-17-9-10-21(13)12-16(6-7-16)11-18-15(22)4-3-14-5-8-19-20(14)2/h5,8-10H,3-4,6-7,11-12H2,1-2H3,(H,18,22)
• InChIKey: KHOSWHQEHBALBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.547796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7503222
• LogD (pH = 7.4): 0.018790916
• Log P: 0.26215056
• 摩尔折射率: 95.8241 cm^3
• 极化性: 32.2896 Å^3
• 极化表面积: 64.74 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: 1
• Log P: -0.66
• LOG S: -2.15
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7