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

• ChemBase编号: 817816
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)NCCCc1nc2c([nH]1)ccc(c2C)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H29N5O/c1-13-8-10-18-21(14(13)2)24-19(23-18)7-6-12-22-20(27)11-9-17-15(3)25-26(5)16(17)4/h8,10H,6-7,9,11-12H2,1-5H3,(H,22,27)(H,23,24)
• InChIKey: YPZUBFHPXFTXKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.609815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2010274
• LogD (pH = 7.4): 2.8451517
• Log P: 2.8675022
• 摩尔折射率: 119.717 cm^3
• 极化性: 42.119003 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: 2.7
• LOG S: -4.18
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7