N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 693369
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NC(c1c([nH]nc1C)C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c1-11(18-12(2)21-22-13(18)3)19-17(24)9-10-23-14(4)20-15-7-5-6-8-16(15)23/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H,21,22)
• InChIKey: KICYYVUFQWPEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methyl-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methyl-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.4904548
• Log P: 1.5141379
• 摩尔折射率: 94.2688 cm^3
• 极化性: 36.745834 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.866819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8299744

Provided by Chembridge

• Log P: 2.19
• LOG S: -3.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2