methyl 1-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 432567
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-13-21-16-5-3-4-6-18(16)25(13)12-15-11-17(23-22-15)19(26)24-9-7-14(8-10-24)20(27)28-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,22,23)
• InChIKey: NTOFRDPVUKQAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.498257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80458784
• LogD (pH = 7.4): 1.4328579
• Log P: 1.4577504
• 摩尔折射率: 104.1342 cm^3
• 极化性: 40.34692 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.88
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4