N-[(3S)-1-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 829956
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12(25)20-13-6-7-23(9-13)18(26)16-8-14(21-22-16)10-24-11-19-15-4-2-3-5-17(15)24/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,20,25)(H,21,22)/t13-/m0/s1
• InChIKey: GJDOJSWGTNJMPI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: N-((3S)-1-{[5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.495927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19937119
• LogD (pH = 7.4): 0.07665606
• Log P: 0.08574571
• 摩尔折射率: 96.5027 cm^3
• 极化性: 37.18539 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.53
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4