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

• ChemBase编号: 380134
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc2c([nH]1)ccc(c2)Cl)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1[nH]c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C18H22ClN5O/c1-11-14(12(2)24(3)23-11)5-7-18(25)20-9-8-17-21-15-6-4-13(19)10-16(15)22-17/h4,6,10H,5,7-9H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: WQMMSGHTBQWOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.704325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0013733
• LogD (pH = 7.4): 2.1536674
• Log P: 2.156043
• 摩尔折射率: 109.6844 cm^3
• 极化性: 38.612156 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.56
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6