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

• ChemBase编号: 538321
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)CC(C)C
• InChI: InChI=1S/C20H25N5O3/c1-12(2)9-17(20(27)28-4)22-19(26)16-10-14(23-24-16)11-25-13(3)21-15-7-5-6-8-18(15)25/h5-8,10,12,17H,9,11H2,1-4H3,(H,22,26)(H,23,24)/t17-/m0/s1
• InChIKey: PKZHEWQKJQPAQT-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.558036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8086057
• LogD (pH = 7.4): 2.4131198
• Log P: 2.4618216
• 摩尔折射率: 105.1077 cm^3
• 极化性: 41.070786 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: 3.29
• LOG S: -6.0
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6