methyl 4-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate

• ChemBase编号: 611444
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c1-12-20-14-6-3-4-7-16(14)23(12)11-13-10-15(22-21-13)18(25)19-9-5-8-17(24)26-2/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,25)(H,21,22)
• InChIKey: DIFYLHFEEKXDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate
• IUPAC传统名: methyl 4-({5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate
• 别名: methyl 4-[({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 8.623656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5114185
• LogD (pH = 7.4): 1.119625
• Log P: 1.164621
• 摩尔折射率: 96.3946 cm^3
• 极化性: 37.39428 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -5.42
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7