N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 464793
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H27N5O2/c1-15-9-16(2)26(24-15)14-21(5-6-21)13-23-20(28)18-10-19(27)25(12-18)11-17-3-7-22-8-4-17/h3-4,7-9,18H,5-6,10-14H2,1-2H3,(H,23,28)
• InChIKey: PPVRKTNJFLRVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.329089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.037952796
• LogD (pH = 7.4): 0.07301648
• Log P: 0.074674286
• 摩尔折射率: 116.9712 cm^3
• 极化性: 40.582924 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.92
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7