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

• ChemBase编号: 639816
• 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)N(Cc1nc2c([nH]1)ccc(c2)Cl)C)C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H22ClN5O/c1-11-14(12(2)24(4)22-11)6-8-18(25)23(3)10-17-20-15-7-5-13(19)9-16(15)21-17/h5,7,9H,6,8,10H2,1-4H3,(H,20,21)
• InChIKey: GFHQUZHGEMPIDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.1415207
• Log P: 2.1427062
• 摩尔折射率: 109.8817 cm^3
• 极化性: 38.611282 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.368145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.060208

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.19
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1