[(2S)-1-{5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 594403
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C19H23N5O2/c1-12-6-16-18(7-13(12)2)23(11-20-16)9-14-8-17(22-21-14)19(26)24-5-3-4-15(24)10-25/h6-8,11,15,25H,3-5,9-10H2,1-2H3,(H,21,22)/t15-/m0/s1
• InChIKey: AGIRQLLRXSONSQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 9.476649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3306265
• LogD (pH = 7.4): 1.890598
• Log P: 1.9179864
• 摩尔折射率: 100.1284 cm^3
• 极化性: 38.271065 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -4.84
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4