N-[4-(1H-pyrazol-1-yl)phenyl]-1-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 479271
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1)Cc1c2ncccc2ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc2c1nccc2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H23N5O/c30-24(27-20-9-11-21(12-10-20)29-16-4-14-26-29)22-8-3-15-28(22)17-19-6-1-5-18-7-2-13-25-23(18)19/h1-2,4-7,9-14,16,22H,3,8,15,17H2,(H,27,30)
• InChIKey: RPTIRQMECGJMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(8-quinolinylmethyl)prolinamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.371195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3402693
• LogD (pH = 7.4): 3.0864239
• Log P: 3.6881547
• 摩尔折射率: 118.5319 cm^3
• 极化性: 46.710484 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.93
• 极化表面积: 63.05 Å^2